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ASINEX-ZINC04861751

 MMsINC code: MMs00388385
Type: Neutral
Formula: C22H25ClN4O
SMILES:   Clc1cc(NC(=O)CN2CCC(CC2)c2[nH]c3c(n2)cc(cc3)C)c(cc1)C
InChI:   InChI=1/C22H25ClN4O/c1-14-3-6-18-20(11-14)26-22(25-18)16-7-9-27(10-8-16)13-21(28)24-19-12-17(23)5-4-15(19)2/h3-6,11-12,16H,7-10,13H2,1-2H3,(H,24,28)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.922 g/mol  logS: -5.36137  SlogP: 4.65124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238298  Sterimol/B1: 2.9478  Sterimol/B2: 3.83716  Sterimol/B3: 4.98459
  Sterimol/B4: 5.94776  Sterimol/L: 21.0884 
 
 Surface and Volume Properties
  Accessible surface: 695.258  Positive charged surface: 427.765  Negative charged surface: 267.493  Volume: 380.625
  Hydrophobic surface: 628.159  Hydrophilic surface: 67.099
 
 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


MMs00388386
ASINEX-ZINC04861751