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TIMTEC-ZINC00057248

 MMsINC code: MMs03945443
Type: Neutral
Formula: C20H20N2O3
SMILES:   O=C1C2N(C(=O)C1C(=O)C)C(C1C2c2c3c(C1)cccc3[nH]c2)(C)C
InChI:   InChI=1/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,14,16-17,21H,7H2,1-3H3/t12-,14-,16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -3.28979  SlogP: 2.20107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796357  Sterimol/B1: 3.37827  Sterimol/B2: 3.85386  Sterimol/B3: 3.8598
  Sterimol/B4: 6.26382  Sterimol/L: 15.4566 
 
 Surface and Volume Properties
  Accessible surface: 532.639  Positive charged surface: 306.758  Negative charged surface: 221.606  Volume: 316.375
  Hydrophobic surface: 365.43  Hydrophilic surface: 167.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03945446
TIMTEC-ZINC00057248


MMs03945447
TIMTEC-ZINC00057248


MMs03945444
TIMTEC-ZINC00057248


MMs03945445
TIMTEC-ZINC00057248