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ENAMINE-ZINC07158734

 MMsINC code: MMs01723638
Type: Neutral
Formula: C25H27N3O2
SMILES:   O=C(Nc1ccc(cc1)C)CN(CC(=O)NC(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C25H27N3O2/c1-19-13-15-22(16-14-19)26-23(29)17-28(2)18-24(30)27-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,25H,17-18H2,1-2H3,(H,26,29)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.51 g/mol  logS: -5.66715  SlogP: 3.86662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507243  Sterimol/B1: 3.2979  Sterimol/B2: 5.00308  Sterimol/B3: 5.23949
  Sterimol/B4: 5.42114  Sterimol/L: 21.4313 
 
 Surface and Volume Properties
  Accessible surface: 741.268  Positive charged surface: 469.035  Negative charged surface: 272.233  Volume: 409
  Hydrophobic surface: 677.795  Hydrophilic surface: 63.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.