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IBS-ZINC05180270

MMsINC code: MMs01927971

Type: Neutral
Formula: C19H19N3O2
SMILES:   O=C1Nc2c(C=C1CN(C(=O)c1cccnc1)CC)cc(cc2)C
InChI:   InChI=1/C19H19N3O2/c1-3-22(19(24)14-5-4-8-20-11-14)12-16-10-15-9-13(2)6-7-17(15)21-18(16)23/h4-11H,3,12H2,1-2H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.4207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.38 g/mol  logS: -3.60225  SlogP: 2.88782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799123  Sterimol/B1: 2.61823  Sterimol/B2: 3.5749  Sterimol/B3: 3.97176
  Sterimol/B4: 7.34324  Sterimol/L: 15.7225 
 
 Surface and Volume Properties
  Accessible surface: 556.441  Positive charged surface: 368.873  Negative charged surface: 187.568  Volume: 311.875
  Hydrophobic surface: 436.802  Hydrophilic surface: 119.639
 
 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.