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ASINEX-ZINC04966191

 MMsINC code: MMs00415043
Type: Neutral
Formula: C22H22N4O2
SMILES:   O(c1ccc(NC(=O)C2CCCN(C2)c2ncccn2)cc1)c1ccccc1
InChI:   InChI=1/C22H22N4O2/c27-21(17-6-4-15-26(16-17)22-23-13-5-14-24-22)25-18-9-11-20(12-10-18)28-19-7-2-1-3-8-19/h1-3,5,7-14,17H,4,6,15-16H2,(H,25,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -4.90489  SlogP: 4.124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457473  Sterimol/B1: 2.38005  Sterimol/B2: 3.98372  Sterimol/B3: 5.3048
  Sterimol/B4: 7.13808  Sterimol/L: 19.9179 
 
 Surface and Volume Properties
  Accessible surface: 663.009  Positive charged surface: 455.357  Negative charged surface: 207.651  Volume: 363.25
  Hydrophobic surface: 601.539  Hydrophilic surface: 61.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.