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ASINEX-ZINC04905549

 MMsINC code: MMs00400962
Type: Neutral
Formula: C23H30N4O
SMILES:   Oc1nc2n(nc(c2cc1CNC1CCCCC1)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C23H30N4O/c1-23(2,3)20-19-14-16(15-24-17-10-6-4-7-11-17)22(28)25-21(19)27(26-20)18-12-8-5-9-13-18/h5,8-9,12-14,17,24H,4,6-7,10-11,15H2,1-3H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=87.8479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.52 g/mol  logS: -5.44404  SlogP: 5.1123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539213  Sterimol/B1: 2.26789  Sterimol/B2: 2.66562  Sterimol/B3: 4.88825
  Sterimol/B4: 9.60268  Sterimol/L: 18.1789 
 
 Surface and Volume Properties
  Accessible surface: 683.379  Positive charged surface: 465.706  Negative charged surface: 214.306  Volume: 392
  Hydrophobic surface: 553.499  Hydrophilic surface: 129.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00400963
ASINEX-ZINC04905549