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NCID-ZINC01718978

 MMsINC code: MMs02344197
Type: Neutral
Formula: C20H17N3O2
SMILES:   O=C(C)c1c(c(nnc1NC(=O)C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C20H17N3O2/c1-13(24)17-18(15-9-5-3-6-10-15)19(16-11-7-4-8-12-16)22-23-20(17)21-14(2)25/h3-12H,1-2H3,(H,21,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.375 g/mol  logS: -5.7741  SlogP: 3.9716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847017  Sterimol/B1: 2.25297  Sterimol/B2: 2.7845  Sterimol/B3: 4.69017
  Sterimol/B4: 8.19043  Sterimol/L: 14.9997 
 
 Surface and Volume Properties
  Accessible surface: 564.134  Positive charged surface: 317.807  Negative charged surface: 242.497  Volume: 318.5
  Hydrophobic surface: 452.556  Hydrophilic surface: 111.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.