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CHEMBRIDGE-ZINC04811077

 MMsINC code: MMs00789601
Type: Neutral
Formula: C25H26ClN3O
SMILES:   Clc1cc(NC(=O)C(c2ccccc2)c2ccccc2)ccc1N1CCN(CC1)C
InChI:   InChI=1/C25H26ClN3O/c1-28-14-16-29(17-15-28)23-13-12-21(18-22(23)26)27-25(30)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,18,24H,14-17H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.956 g/mol  logS: -5.76723  SlogP: 4.8624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679102  Sterimol/B1: 3.63903  Sterimol/B2: 4.20476  Sterimol/B3: 5.13798
  Sterimol/B4: 6.55247  Sterimol/L: 18.0066 
 
 Surface and Volume Properties
  Accessible surface: 706.313  Positive charged surface: 457.685  Negative charged surface: 248.627  Volume: 411.5
  Hydrophobic surface: 664.472  Hydrophilic surface: 41.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00789602
CHEMBRIDGE-ZINC04811077