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COMGENEX-ZINC06802283

 MMsINC code: MMs01211722
Type: Tautomer
Formula: C22H25ClN2O3
SMILES:   Clc1cc(ccc1)C(=O)NCC1N(CCc2c1cc(OC)c(OC)c2)CC=C
InChI:   InChI=1/C22H25ClN2O3/c1-4-9-25-10-8-15-12-20(27-2)21(28-3)13-18(15)19(25)14-24-22(26)16-6-5-7-17(23)11-16/h4-7,11-13,19H,1,8-10,14H2,2-3H3,(H,24,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.906 g/mol  logS: -4.71195  SlogP: 3.96787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.368214  Sterimol/B1: 3.6851  Sterimol/B2: 3.6929  Sterimol/B3: 7.14907
  Sterimol/B4: 8.95749  Sterimol/L: 14.2501 
 
 Surface and Volume Properties
  Accessible surface: 673.393  Positive charged surface: 433.721  Negative charged surface: 239.672  Volume: 385.625
  Hydrophobic surface: 576.914  Hydrophilic surface: 96.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01211721
COMGENEX-ZINC06802283