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ASINEX-ZINC01214557

 MMsINC code: MMs00231370
Type: Neutral
Formula: C22H22N4O3
SMILES:   O1CCN(CC1)C(=O)c1cnn(c1NC(=O)c1ccccc1C)-c1ccccc1
InChI:   InChI=1/C22H22N4O3/c1-16-7-5-6-10-18(16)21(27)24-20-19(22(28)25-11-13-29-14-12-25)15-23-26(20)17-8-3-2-4-9-17/h2-10,15H,11-14H2,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=160.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -4.62558  SlogP: 2.90542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105335  Sterimol/B1: 2.52304  Sterimol/B2: 5.56769  Sterimol/B3: 5.59418
  Sterimol/B4: 7.30227  Sterimol/L: 14.4834 
 
 Surface and Volume Properties
  Accessible surface: 637.18  Positive charged surface: 419.902  Negative charged surface: 217.277  Volume: 372.5
  Hydrophobic surface: 568.923  Hydrophilic surface: 68.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.