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ASINEX-ZINC00626748

 MMsINC code: MMs00142854
Type: Neutral
Formula: C23H22Cl2N2O2
SMILES:   Clc1cc2c3cc(Cl)ccc3n(c2cc1)CC(O)CNc1ccc(OCC)cc1
InChI:   InChI=1/C23H22Cl2N2O2/c1-2-29-19-7-5-17(6-8-19)26-13-18(28)14-27-22-9-3-15(24)11-20(22)21-12-16(25)4-10-23(21)27/h3-12,18,26,28H,2,13-14H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.347 g/mol  logS: -6.6499  SlogP: 6.2394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042125  Sterimol/B1: 2.49299  Sterimol/B2: 5.18363  Sterimol/B3: 6.05205
  Sterimol/B4: 6.47787  Sterimol/L: 20.4028 
 
 Surface and Volume Properties
  Accessible surface: 714.081  Positive charged surface: 357.948  Negative charged surface: 345.789  Volume: 396.75
  Hydrophobic surface: 638.372  Hydrophilic surface: 75.709
 
 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.