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COMGENEX-ZINC06873707

 MMsINC code: MMs01220418
Type: Neutral
Formula: C22H25ClN2O2
SMILES:   Clc1ccc(cc1)C(CC(=O)NCC(C)C)c1c2cc(OC)ccc2[nH]c1
InChI:   InChI=1/C22H25ClN2O2/c1-14(2)12-25-22(26)11-18(15-4-6-16(23)7-5-15)20-13-24-21-9-8-17(27-3)10-19(20)21/h4-10,13-14,18,24H,11-12H2,1-3H3,(H,25,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.907 g/mol  logS: -4.92218  SlogP: 5.1241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125468  Sterimol/B1: 2.46723  Sterimol/B2: 4.03621  Sterimol/B3: 5.29099
  Sterimol/B4: 10.123  Sterimol/L: 17.5362 
 
 Surface and Volume Properties
  Accessible surface: 685.508  Positive charged surface: 426.928  Negative charged surface: 253.447  Volume: 376.5
  Hydrophobic surface: 565.657  Hydrophilic surface: 119.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.