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ASINEX-ZINC00630729

 MMsINC code: MMs00143419
Type: Neutral
Formula: C26H23ClN2O2
SMILES:   Clc1cc(ccc1)C1Nc2c(NC3=C1C(=O)CC(C3)c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C26H23ClN2O2/c1-31-20-11-9-16(10-12-20)18-14-23-25(24(30)15-18)26(17-5-4-6-19(27)13-17)29-22-8-3-2-7-21(22)28-23/h2-13,18,26,28-29H,14-15H2,1H3/t18-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.935 g/mol  logS: -6.20813  SlogP: 6.4236  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113689  Sterimol/B1: 4.10567  Sterimol/B2: 4.4143  Sterimol/B3: 5.37951
  Sterimol/B4: 7.18989  Sterimol/L: 17.7645 
 
 Surface and Volume Properties
  Accessible surface: 680.689  Positive charged surface: 416.008  Negative charged surface: 264.681  Volume: 405.625
  Hydrophobic surface: 600.598  Hydrophilic surface: 80.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.