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NCID-ZINC06005087

 MMsINC code: MMs02515729
Type: Neutral
Formula: C19H21N3O2
SMILES:   O=C1N2C(Cc3c([nH]c4c3cccc4)C2CC)C(=O)N2C1CCC2
InChI:   InChI=1/C19H21N3O2/c1-2-14-17-12(11-6-3-4-7-13(11)20-17)10-16-18(23)21-9-5-8-15(21)19(24)22(14)16/h3-4,6-7,14-16,20H,2,5,8-10H2,1H3/t14-,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.396 g/mol  logS: -3.34849  SlogP: 2.47237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102802  Sterimol/B1: 2.48082  Sterimol/B2: 2.52194  Sterimol/B3: 4.97523
  Sterimol/B4: 6.93913  Sterimol/L: 15.2267 
 
 Surface and Volume Properties
  Accessible surface: 533.097  Positive charged surface: 363.059  Negative charged surface: 164.573  Volume: 307.375
  Hydrophobic surface: 447.578  Hydrophilic surface: 85.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.