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ASINEX-ZINC04965874

 MMsINC code: MMs00414804
Type: Neutral
Formula: C22H28N4O
SMILES:   O=C(Nc1ccc(cc1)C1CCCCC1)C1CCN(CC1)c1ncccn1
InChI:   InChI=1/C22H28N4O/c27-21(19-11-15-26(16-12-19)22-23-13-4-14-24-22)25-20-9-7-18(8-10-20)17-5-2-1-3-6-17/h4,7-10,13-14,17,19H,1-3,5-6,11-12,15-16H2,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.493 g/mol  logS: -6.07016  SlogP: 4.3794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288859  Sterimol/B1: 3.52563  Sterimol/B2: 3.53926  Sterimol/B3: 3.71349
  Sterimol/B4: 4.76845  Sterimol/L: 22.2795 
 
 Surface and Volume Properties
  Accessible surface: 663.082  Positive charged surface: 513.45  Negative charged surface: 149.632  Volume: 373.125
  Hydrophobic surface: 596.571  Hydrophilic surface: 66.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.