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IBS-ZINC05452161

 MMsINC code: MMs01948909
Type: Neutral
Formula: C21H17N3O2
SMILES:   o1nc(-c2ccc(cc2)C)c(n1)NC(=O)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C21H17N3O2/c1-14-9-11-16(12-10-14)20-21(24-26-23-20)22-19(25)13-17-7-4-6-15-5-2-3-8-18(15)17/h2-12H,13H2,1H3,(H,22,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.386 g/mol  logS: -7.11375  SlogP: 4.37939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999035  Sterimol/B1: 2.23326  Sterimol/B2: 3.72225  Sterimol/B3: 5.21413
  Sterimol/B4: 7.05798  Sterimol/L: 17.4649 
 
 Surface and Volume Properties
  Accessible surface: 610.65  Positive charged surface: 334.396  Negative charged surface: 268.273  Volume: 328
  Hydrophobic surface: 494.404  Hydrophilic surface: 116.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.