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ASINEX-ZINC04873965

 MMsINC code: MMs00391464
Type: Neutral
Formula: C23H28N6O
SMILES:   O(C)c1ccc(cc1)Cn1nnnc1C(N1CCN(CC1)CC=C)c1ccccc1
InChI:   InChI=1/C23H28N6O/c1-3-13-27-14-16-28(17-15-27)22(20-7-5-4-6-8-20)23-24-25-26-29(23)18-19-9-11-21(30-2)12-10-19/h3-12,22H,1,13-18H2,2H3/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=120.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.518 g/mol  logS: -3.06188  SlogP: 2.9849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130923  Sterimol/B1: 3.69463  Sterimol/B2: 5.31024  Sterimol/B3: 5.46282
  Sterimol/B4: 8.92911  Sterimol/L: 14.6851 
 
 Surface and Volume Properties
  Accessible surface: 684.379  Positive charged surface: 441.968  Negative charged surface: 208.91  Volume: 405.75
  Hydrophobic surface: 574.326  Hydrophilic surface: 110.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00391465
ASINEX-ZINC04873965