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ASINEX-ZINC01339458

 MMsINC code: MMs00239277
Type: Neutral
Formula: C27H24N6O4
SMILES:   o1cccc1CNC(=O)C(N(C(=O)Cn1nnc2c1cccc2)c1ccc(OC)cc1)c1cccnc1
InChI:   InChI=1/C27H24N6O4/c1-36-21-12-10-20(11-13-21)33(25(34)18-32-24-9-3-2-8-23(24)30-31-32)26(19-6-4-14-28-16-19)27(35)29-17-22-7-5-15-37-22/h2-16,26H,17-18H2,1H3,(H,29,35)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.527 g/mol  logS: -5.19329  SlogP: 4.1471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155363  Sterimol/B1: 2.52541  Sterimol/B2: 2.61455  Sterimol/B3: 6.7298
  Sterimol/B4: 12.6047  Sterimol/L: 18.0008 
 
 Surface and Volume Properties
  Accessible surface: 781.627  Positive charged surface: 466.113  Negative charged surface: 315.514  Volume: 460
  Hydrophobic surface: 641.11  Hydrophilic surface: 140.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.