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ENAMINE-ZINC06509594

MMsINC code: MMs01665991

Type: Neutral
Formula: C22H25N3O
SMILES:   o1c2c(ncnc2NC(C)C23CC4CC(C2)CC(C3)C4)c2c1cccc2
InChI:   InChI=1/C22H25N3O/c1-13(22-9-14-6-15(10-22)8-16(7-14)11-22)25-21-20-19(23-12-24-21)17-4-2-3-5-18(17)26-20/h2-5,12-16H,6-11H2,1H3,(H,23,24,25)/t13-,14-,15+,16-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=77.3134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.462 g/mol  logS: -7.7012  SlogP: 5.3928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813935  Sterimol/B1: 2.32181  Sterimol/B2: 3.41269  Sterimol/B3: 5.41263
  Sterimol/B4: 6.72227  Sterimol/L: 16.6483 
 
 Surface and Volume Properties
  Accessible surface: 585.036  Positive charged surface: 423.232  Negative charged surface: 156.303  Volume: 342.375
  Hydrophobic surface: 489.316  Hydrophilic surface: 95.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.