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PUBCHEM-ZINC06252033

MMsINC code: MMs03639422

Type: Neutral
Formula: C25H25ClN2O
SMILES:   Clc1cc(NC2CCN(CC2)C(=O)C(c2ccccc2)c2ccccc2)ccc1
InChI:   InChI=1/C25H25ClN2O/c26-21-12-7-13-23(18-21)27-22-14-16-28(17-15-22)25(29)24(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,18,22,24,27H,14-17H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=111.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.941 g/mol  logS: -6.00642  SlogP: 5.575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124053  Sterimol/B1: 3.56432  Sterimol/B2: 4.37211  Sterimol/B3: 4.80011
  Sterimol/B4: 7.28184  Sterimol/L: 18.5938 
 
 Surface and Volume Properties
  Accessible surface: 675.489  Positive charged surface: 383.815  Negative charged surface: 291.674  Volume: 396.625
  Hydrophobic surface: 640.894  Hydrophilic surface: 34.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.