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ASINEX-ZINC04927383

 MMsINC code: MMs00404951
Type: Neutral
Formula: C22H21N7O2
SMILES:   O=C1N(N=Nc2n(ncc12)-c1ccccc1)CC(=O)N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C22H21N7O2/c30-20(27-13-11-26(12-14-27)17-7-3-1-4-8-17)16-28-22(31)19-15-23-29(21(19)24-25-28)18-9-5-2-6-10-18/h1-10,15H,11-14,16H2

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Potential Energy
Epot(MMFF94)=190.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.457 g/mol  logS: -4.15706  SlogP: 2.6756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460605  Sterimol/B1: 2.3335  Sterimol/B2: 3.21574  Sterimol/B3: 4.11508
  Sterimol/B4: 7.88484  Sterimol/L: 21.004 
 
 Surface and Volume Properties
  Accessible surface: 683.59  Positive charged surface: 401.766  Negative charged surface: 281.824  Volume: 383.875
  Hydrophobic surface: 591.078  Hydrophilic surface: 92.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.