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IBS-ZINC02355461

 MMsINC code: MMs01841712
Type: Neutral
Formula: C21H22N4O4
SMILES:   O=C1N(N=Nc2c1cccc2)C(C(CC)C)C(=O)NC(C(O)=O)c1ccccc1
InChI:   InChI=1/C21H22N4O4/c1-3-13(2)18(25-20(27)15-11-7-8-12-16(15)23-24-25)19(26)22-17(21(28)29)14-9-5-4-6-10-14/h4-13,17-18H,3H2,1-2H3,(H,22,26)(H,28,29)/t13-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.431 g/mol  logS: -4.937  SlogP: 3.5934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119189  Sterimol/B1: 2.95163  Sterimol/B2: 3.72211  Sterimol/B3: 5.4212
  Sterimol/B4: 7.0514  Sterimol/L: 17.5101 
 
 Surface and Volume Properties
  Accessible surface: 631.936  Positive charged surface: 347.612  Negative charged surface: 284.324  Volume: 366.375
  Hydrophobic surface: 476.388  Hydrophilic surface: 155.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01841713
IBS-ZINC02355461