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ASINEX-ZINC04966446

 MMsINC code: MMs00415201
Type: Neutral
Formula: C23H27ClN4O
SMILES:   Clc1cccc(NC(=O)CN2CCC(CC2)c2[nH]c3cc(C)c(cc3n2)C)c1C
InChI:   InChI=1/C23H27ClN4O/c1-14-11-20-21(12-15(14)2)27-23(26-20)17-7-9-28(10-8-17)13-22(29)25-19-6-4-5-18(24)16(19)3/h4-6,11-12,17H,7-10,13H2,1-3H3,(H,25,29)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.949 g/mol  logS: -5.83529  SlogP: 4.95966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254825  Sterimol/B1: 2.34614  Sterimol/B2: 2.85322  Sterimol/B3: 4.34972
  Sterimol/B4: 6.97794  Sterimol/L: 22.2918 
 
 Surface and Volume Properties
  Accessible surface: 711.672  Positive charged surface: 442.749  Negative charged surface: 268.923  Volume: 395.25
  Hydrophobic surface: 641.517  Hydrophilic surface: 70.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00415202
ASINEX-ZINC04966446