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ASINEX-ZINC00812932

 MMsINC code: MMs00176330
Type: Neutral
Formula: C26H23ClN2O3
SMILES:   Clc1cc(cc(OC)c1O)C1Nc2c(NC3=C1C(=O)CC(C3)c1ccccc1)cccc2
InChI:   InChI=1/C26H23ClN2O3/c1-32-23-14-17(11-18(27)26(23)31)25-24-21(28-19-9-5-6-10-20(19)29-25)12-16(13-22(24)30)15-7-3-2-4-8-15/h2-11,14,16,25,28-29,31H,12-13H2,1H3/t16-,25-/m0/s1

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Potential Energy
Epot(MMFF94)=164.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.934 g/mol  logS: -5.84618  SlogP: 6.1292  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138233  Sterimol/B1: 2.38608  Sterimol/B2: 3.68285  Sterimol/B3: 5.83832
  Sterimol/B4: 10.7168  Sterimol/L: 16.2556 
 
 Surface and Volume Properties
  Accessible surface: 675.29  Positive charged surface: 433.705  Negative charged surface: 241.585  Volume: 411.75
  Hydrophobic surface: 558.214  Hydrophilic surface: 117.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.