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PUBCHEM-ZINC06045849

 MMsINC code: MMs03512400
Type: Neutral
Formula: C20H19N3O2
SMILES:   OC(=O)C1N(CCC1)C(c1cccnc1)c1nc2c(cc1)cccc2
InChI:   InChI=1/C20H19N3O2/c24-20(25)18-8-4-12-23(18)19(15-6-3-11-21-13-15)17-10-9-14-5-1-2-7-16(14)22-17/h1-3,5-7,9-11,13,18-19H,4,8,12H2,(H,24,25)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.391 g/mol  logS: -3.05577  SlogP: 3.3637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249242  Sterimol/B1: 3.8314  Sterimol/B2: 4.05756  Sterimol/B3: 4.45995
  Sterimol/B4: 6.68197  Sterimol/L: 14.2399 
 
 Surface and Volume Properties
  Accessible surface: 560.911  Positive charged surface: 350.781  Negative charged surface: 205.096  Volume: 317.375
  Hydrophobic surface: 452.181  Hydrophilic surface: 108.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.