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ASINEX-ZINC01376361

 MMsINC code: MMs00250903
Type: Neutral
Formula: C27H24N6O3
SMILES:   o1cccc1CNC(=O)C(N(Cc1cccnc1)C(=O)Cn1nnc2c1cccc2)c1ccccc1
InChI:   InChI=1/C27H24N6O3/c34-25(19-33-24-13-5-4-12-23(24)30-31-33)32(18-20-8-6-14-28-16-20)26(21-9-2-1-3-10-21)27(35)29-17-22-11-7-15-36-22/h1-16,26H,17-19H2,(H,29,35)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.528 g/mol  logS: -5.08695  SlogP: 4.4005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892318  Sterimol/B1: 2.52665  Sterimol/B2: 3.78724  Sterimol/B3: 4.27323
  Sterimol/B4: 11.4754  Sterimol/L: 18.9174 
 
 Surface and Volume Properties
  Accessible surface: 766.249  Positive charged surface: 433.108  Negative charged surface: 333.141  Volume: 450.875
  Hydrophobic surface: 645.19  Hydrophilic surface: 121.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.