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NCID-ZINC01695826

 MMsINC code: MMs02326677
Type: Neutral
Formula: C22H18N6O2
SMILES:   O=C(N1CCN(CC1)C(=O)c1nc2c(nc1)cccc2)c1nc2c(nc1)cccc2
InChI:   InChI=1/C22H18N6O2/c29-21(19-13-23-15-5-1-3-7-17(15)25-19)27-9-11-28(12-10-27)22(30)20-14-24-16-6-2-4-8-18(16)26-20/h1-8,13-14H,9-12H2

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Potential Energy
Epot(MMFF94)=208.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.426 g/mol  logS: -2.31258  SlogP: 2.1712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193013  Sterimol/B1: 2.83682  Sterimol/B2: 3.73271  Sterimol/B3: 4.16239
  Sterimol/B4: 5.69408  Sterimol/L: 20.3618 
 
 Surface and Volume Properties
  Accessible surface: 637.852  Positive charged surface: 414.351  Negative charged surface: 223.502  Volume: 363.5
  Hydrophobic surface: 498.353  Hydrophilic surface: 139.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.