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ASINEX-ZINC04910249

 MMsINC code: MMs00403419
Type: Neutral
Formula: C23H24ClN3O2
SMILES:   Clc1ccc(OCCn2c3c(nc2C2CC(=O)N(C2)CC=C)cccc3)cc1C
InChI:   InChI=1/C23H24ClN3O2/c1-3-10-26-15-17(14-22(26)28)23-25-20-6-4-5-7-21(20)27(23)11-12-29-18-8-9-19(24)16(2)13-18/h3-9,13,17H,1,10-12,14-15H2,2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.917 g/mol  logS: -4.77305  SlogP: 4.84542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121323  Sterimol/B1: 3.35873  Sterimol/B2: 5.19858  Sterimol/B3: 6.75673
  Sterimol/B4: 8.56755  Sterimol/L: 15.4701 
 
 Surface and Volume Properties
  Accessible surface: 712.139  Positive charged surface: 404.863  Negative charged surface: 307.277  Volume: 395.125
  Hydrophobic surface: 593.169  Hydrophilic surface: 118.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.