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ENAMINE-ZINC05131474

 MMsINC code: MMs01592719
Type: Neutral
Formula: C25H28N2O
SMILES:   O=C(NC(CCc1ccccc1)C)CNC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H28N2O/c1-20(17-18-21-11-5-2-6-12-21)27-24(28)19-26-25(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,25-26H,17-19H2,1H3,(H,27,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.512 g/mol  logS: -5.4242  SlogP: 4.59857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682758  Sterimol/B1: 2.06581  Sterimol/B2: 3.45773  Sterimol/B3: 4.51574
  Sterimol/B4: 10.1598  Sterimol/L: 19.6675 
 
 Surface and Volume Properties
  Accessible surface: 724.019  Positive charged surface: 428.158  Negative charged surface: 295.861  Volume: 400.125
  Hydrophobic surface: 658.802  Hydrophilic surface: 65.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.