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ENAMINE-ZINC03333223

 MMsINC code: MMs01378066
Type: Neutral
Formula: C25H25ClN2O2
SMILES:   Clc1ccccc1COc1ccccc1C(=O)Nc1ccccc1N1CCCCC1
InChI:   InChI=1/C25H25ClN2O2/c26-21-12-4-2-10-19(21)18-30-24-15-7-3-11-20(24)25(29)27-22-13-5-6-14-23(22)28-16-8-1-9-17-28/h2-7,10-15H,1,8-9,16-18H2,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.94 g/mol  logS: -6.589  SlogP: 6.428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569463  Sterimol/B1: 3.75194  Sterimol/B2: 3.77853  Sterimol/B3: 4.02971
  Sterimol/B4: 9.25833  Sterimol/L: 17.872 
 
 Surface and Volume Properties
  Accessible surface: 701.596  Positive charged surface: 411.62  Negative charged surface: 289.976  Volume: 406.625
  Hydrophobic surface: 670.238  Hydrophilic surface: 31.358
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.