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ASINEX-ZINC00921322

 MMsINC code: MMs00221263
Type: Neutral
Formula: C28H32N4O3
SMILES:   Oc1ccc(cc1)C(N(C(=O)c1nccnc1)c1ccc(cc1)C(C)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C28H32N4O3/c1-19(2)20-8-12-23(13-9-20)32(28(35)25-18-29-16-17-30-25)26(21-10-14-24(33)15-11-21)27(34)31-22-6-4-3-5-7-22/h8-19,22,26,33H,3-7H2,1-2H3,(H,31,34)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.589 g/mol  logS: -5.43954  SlogP: 5.2381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118786  Sterimol/B1: 3.46664  Sterimol/B2: 4.74238  Sterimol/B3: 5.97212
  Sterimol/B4: 7.93164  Sterimol/L: 17.9194 
 
 Surface and Volume Properties
  Accessible surface: 718.231  Positive charged surface: 519.843  Negative charged surface: 198.388  Volume: 464.625
  Hydrophobic surface: 570.397  Hydrophilic surface: 147.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.