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ASINEX-ZINC00812929

 MMsINC code: MMs00176328
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+/m1/s1

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Potential Energy
Epot(MMFF94)=164.553 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: 0.170115  Sterimol/B1: 2.37863  Sterimol/B2: 3.74857  Sterimol/B3: 5.8836
  Sterimol/B4: 10.5751  Sterimol/L: 15.6864 
 
 Surface and Volume Properties
  Accessible surface: 666.301  Positive charged surface: 427.468  Negative charged surface: 238.833  Volume: 410.75
  Hydrophobic surface: 548.046  Hydrophilic surface: 118.255
 
 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.