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CHEMDIV-ZINC06803731

 MMsINC code: MMs01030886
Type: Neutral
Formula: C25H23ClN2O2
SMILES:   Clc1cc(ccc1)Cn1c2c(cccc2)c(CNCCc2ccccc2)c1C(O)=O
InChI:   InChI=1/C25H23ClN2O2/c26-20-10-6-9-19(15-20)17-28-23-12-5-4-11-21(23)22(24(28)25(29)30)16-27-14-13-18-7-2-1-3-8-18/h1-12,15,27H,13-14,16-17H2,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.924 g/mol  logS: -5.76317  SlogP: 5.90627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428492  Sterimol/B1: 3.08984  Sterimol/B2: 4.26904  Sterimol/B3: 4.43247
  Sterimol/B4: 7.15543  Sterimol/L: 20.4667 
 
 Surface and Volume Properties
  Accessible surface: 704.897  Positive charged surface: 375.018  Negative charged surface: 324.82  Volume: 404
  Hydrophobic surface: 610.756  Hydrophilic surface: 94.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.