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ASINEX-ZINC04861502

 MMsINC code: MMs00388178
Type: Neutral
Formula: C25H25N3O2
SMILES:   O=C(N(C(C(=O)NCc1ccccc1)c1ccccc1C)CC=C)c1ncccc1
InChI:   InChI=1/C25H25N3O2/c1-3-17-28(25(30)22-15-9-10-16-26-22)23(21-14-8-7-11-19(21)2)24(29)27-18-20-12-5-4-6-13-20/h3-16,23H,1,17-18H2,2H3,(H,27,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -4.99832  SlogP: 4.43782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120703  Sterimol/B1: 2.30445  Sterimol/B2: 5.10171  Sterimol/B3: 6.10769
  Sterimol/B4: 6.197  Sterimol/L: 18.4214 
 
 Surface and Volume Properties
  Accessible surface: 667.909  Positive charged surface: 396.222  Negative charged surface: 271.687  Volume: 400.5
  Hydrophobic surface: 566.88  Hydrophilic surface: 101.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.