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PUBCHEM-ZINC03716010

 MMsINC code: MMs03055303
Type: Neutral
Formula: C18H19N3O
SMILES:   O(Cc1ccccc1)c1c(cc(cc1C)C)-c1[nH]nc(N)c1
InChI:   InChI=1/C18H19N3O/c1-12-8-13(2)18(22-11-14-6-4-3-5-7-14)15(9-12)16-10-17(19)21-20-16/h3-10H,11H2,1-2H3,(H3,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.37 g/mol  logS: -4.70091  SlogP: 4.12114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427272  Sterimol/B1: 2.79719  Sterimol/B2: 3.3155  Sterimol/B3: 4.64952
  Sterimol/B4: 8.02868  Sterimol/L: 15.0474 
 
 Surface and Volume Properties
  Accessible surface: 539.141  Positive charged surface: 336.024  Negative charged surface: 203.117  Volume: 298.375
  Hydrophobic surface: 408.808  Hydrophilic surface: 130.333
 
 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.