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CHEMDIV-ZINC03665838

 MMsINC code: MMs00916142
Type: Neutral
Formula: C20H24N4O4
SMILES:   O(C)c1cc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NCCN(C)C)ccc1
InChI:   InChI=1/C20H24N4O4/c1-23(2)12-11-21-18(25)20(27)16-9-4-5-10-17(16)22-19(26)24(20)14-7-6-8-15(13-14)28-3/h4-10,13,27H,11-12H2,1-3H3,(H,21,25)(H,22,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.436 g/mol  logS: -3.24272  SlogP: 1.8817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170892  Sterimol/B1: 2.48811  Sterimol/B2: 3.06932  Sterimol/B3: 5.11348
  Sterimol/B4: 10.6152  Sterimol/L: 13.2844 
 
 Surface and Volume Properties
  Accessible surface: 646.696  Positive charged surface: 463.688  Negative charged surface: 183.008  Volume: 364.875
  Hydrophobic surface: 525.004  Hydrophilic surface: 121.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00916143
CHEMDIV-ZINC03665838