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CHEMDIV-ZINC06943221

MMsINC code: MMs01066926

Type: Neutral
Formula: C19H19N3O
SMILES:   O=C(NCc1ccccc1)c1[nH]nc(c1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C19H19N3O/c1-13-8-9-16(10-14(13)2)17-11-18(22-21-17)19(23)20-12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,20,23)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.6044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.381 g/mol  logS: -5.23089  SlogP: 3.88994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251516  Sterimol/B1: 3.65657  Sterimol/B2: 3.66887  Sterimol/B3: 3.9433
  Sterimol/B4: 4.82828  Sterimol/L: 19.1148 
 
 Surface and Volume Properties
  Accessible surface: 595.795  Positive charged surface: 341.322  Negative charged surface: 254.474  Volume: 310.375
  Hydrophobic surface: 481.05  Hydrophilic surface: 114.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.