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ENAMINE-ZINC02625165

MMsINC code: MMs01258201

Type: Neutral
Formula: C19H20N2O
SMILES:   O=C(Nc1c(cccc1C)CC)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H20N2O/c1-3-14-8-6-7-13(2)19(14)21-18(22)11-15-12-20-17-10-5-4-9-16(15)17/h4-10,12,20H,3,11H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.8068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.382 g/mol  logS: -4.5424  SlogP: 4.21986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103674  Sterimol/B1: 2.35029  Sterimol/B2: 3.51473  Sterimol/B3: 3.71563
  Sterimol/B4: 7.68854  Sterimol/L: 14.427 
 
 Surface and Volume Properties
  Accessible surface: 537.369  Positive charged surface: 327.944  Negative charged surface: 205.955  Volume: 302.25
  Hydrophobic surface: 450.83  Hydrophilic surface: 86.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.