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CHEMDIV-ZINC06913356

 MMsINC code: MMs01060089
Type: Neutral
Formula: C26H25ClN2O
SMILES:   Clc1ccccc1CCNC(=O)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1
InChI:   InChI=1/C26H25ClN2O/c1-18-19(2)29(17-20-8-4-3-5-9-20)25-13-12-22(16-23(18)25)26(30)28-15-14-21-10-6-7-11-24(21)27/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)=88.9821 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: 0.045762  Sterimol/B1: 2.3107  Sterimol/B2: 3.34261  Sterimol/B3: 4.8347
  Sterimol/B4: 9.63638  Sterimol/L: 20.5543 
 
 Surface and Volume Properties
  Accessible surface: 714.759  Positive charged surface: 383.079  Negative charged surface: 325.874  Volume: 418.125
  Hydrophobic surface: 656.362  Hydrophilic surface: 58.397
 
 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.