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ASINEX-ZINC01326513

 MMsINC code: MMs00235470
Type: Neutral
Formula: C21H23ClN4O
SMILES:   Clc1ccc(NC(=O)N2CCC(CC2)c2[nH]c3cc(C)c(cc3n2)C)cc1
InChI:   InChI=1/C21H23ClN4O/c1-13-11-18-19(12-14(13)2)25-20(24-18)15-7-9-26(10-8-15)21(27)23-17-5-3-16(22)4-6-17/h3-6,11-12,15H,7-10H2,1-2H3,(H,23,27)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.895 g/mol  logS: -5.51216  SlogP: 5.24464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529979  Sterimol/B1: 2.43057  Sterimol/B2: 3.55009  Sterimol/B3: 4.3233
  Sterimol/B4: 6.7243  Sterimol/L: 20.9788 
 
 Surface and Volume Properties
  Accessible surface: 664.179  Positive charged surface: 395.371  Negative charged surface: 268.808  Volume: 364.5
  Hydrophobic surface: 591.455  Hydrophilic surface: 72.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.