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ASINEX-ZINC04093339

 MMsINC code: MMs00302890
Type: Neutral
Formula: C21H22N4O
SMILES:   O(C)c1ccccc1N1CCN(CC1)c1nnc(cc1)-c1ccccc1
InChI:   InChI=1/C21H22N4O/c1-26-20-10-6-5-9-19(20)24-13-15-25(16-14-24)21-12-11-18(22-23-21)17-7-3-2-4-8-17/h2-12H,13-16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=220.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.434 g/mol  logS: -4.67438  SlogP: 3.4788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046882  Sterimol/B1: 2.26388  Sterimol/B2: 2.36783  Sterimol/B3: 4.88283
  Sterimol/B4: 6.93093  Sterimol/L: 20.1263 
 
 Surface and Volume Properties
  Accessible surface: 624.929  Positive charged surface: 413.649  Negative charged surface: 205.882  Volume: 344.875
  Hydrophobic surface: 557.019  Hydrophilic surface: 67.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.