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CHEMDIV-ZINC06913554

 MMsINC code: MMs01060151
Type: Neutral
Formula: C26H25ClN2O
SMILES:   Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCCc2ccccc2)c(C)c1C
InChI:   InChI=1/C26H25ClN2O/c1-18-19(2)29(17-21-8-11-23(27)12-9-21)25-13-10-22(16-24(18)25)26(30)28-15-14-20-6-4-3-5-7-20/h3-13,16H,14-15,17H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.952 g/mol  logS: -6.52034  SlogP: 6.19871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043501  Sterimol/B1: 2.32942  Sterimol/B2: 3.18709  Sterimol/B3: 4.96196
  Sterimol/B4: 10.3865  Sterimol/L: 20.5642 
 
 Surface and Volume Properties
  Accessible surface: 724.351  Positive charged surface: 384.867  Negative charged surface: 333.678  Volume: 417.125
  Hydrophobic surface: 665.955  Hydrophilic surface: 58.396
 
 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.