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CHEMDIV-ZINC03615374

 MMsINC code: MMs00911367
Type: Neutral
Formula: C21H20N4O3
SMILES:   O(C)c1ccc(NC(=O)C(N(C(=O)c2nccnc2)C)c2ccccc2)cc1
InChI:   InChI=1/C21H20N4O3/c1-25(21(27)18-14-22-12-13-23-18)19(15-6-4-3-5-7-15)20(26)24-16-8-10-17(28-2)11-9-16/h3-14,19H,1-2H3,(H,24,26)/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.416 g/mol  logS: -2.87637  SlogP: 3.0327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842624  Sterimol/B1: 2.60247  Sterimol/B2: 5.12946  Sterimol/B3: 5.18084
  Sterimol/B4: 7.53191  Sterimol/L: 17.0562 
 
 Surface and Volume Properties
  Accessible surface: 636.988  Positive charged surface: 453.77  Negative charged surface: 183.218  Volume: 356.125
  Hydrophobic surface: 548.596  Hydrophilic surface: 88.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.