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ENAMINE-ZINC03436401

 MMsINC code: MMs01440917
Type: Neutral
Formula: C22H25ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)N1CC(CCC1)C(=O)NCCc1ccc(OC)cc1
InChI:   InChI=1/C22H25ClN2O3/c1-28-20-10-4-16(5-11-20)12-13-24-21(26)18-3-2-14-25(15-18)22(27)17-6-8-19(23)9-7-17/h4-11,18H,2-3,12-15H2,1H3,(H,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.906 g/mol  logS: -4.52049  SlogP: 3.55967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429708  Sterimol/B1: 2.32138  Sterimol/B2: 3.86442  Sterimol/B3: 4.94462
  Sterimol/B4: 5.19275  Sterimol/L: 23.7346 
 
 Surface and Volume Properties
  Accessible surface: 699.395  Positive charged surface: 434.755  Negative charged surface: 264.639  Volume: 382.5
  Hydrophobic surface: 619.384  Hydrophilic surface: 80.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.