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ENAMINE-ZINC03285420

 MMsINC code: MMs01350319
Type: Neutral
Formula: C25H27N3O2
SMILES:   Oc1ccc(N2CCN(CC2)CC(=O)NC(c2ccccc2)c2ccccc2)cc1
InChI:   InChI=1/C25H27N3O2/c29-23-13-11-22(12-14-23)28-17-15-27(16-18-28)19-24(30)26-25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25,29H,15-19H2,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.51 g/mol  logS: -4.70544  SlogP: 3.5155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580641  Sterimol/B1: 2.36376  Sterimol/B2: 3.70211  Sterimol/B3: 4.59857
  Sterimol/B4: 8.56251  Sterimol/L: 20.6582 
 
 Surface and Volume Properties
  Accessible surface: 712.836  Positive charged surface: 453.793  Negative charged surface: 259.044  Volume: 403.875
  Hydrophobic surface: 620.061  Hydrophilic surface: 92.775
 
 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


MMs01350320
ENAMINE-ZINC03285420