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ASINEX-ZINC03832835

 MMsINC code: MMs00290373
Type: Neutral
Formula: C25H23N3O3
SMILES:   O=C1c2c(C(=O)c3c1cccc3)c(N)cc(C(=O)Nc1ccc(cc1)CCCC)c2N
InChI:   InChI=1/C25H23N3O3/c1-2-3-6-14-9-11-15(12-10-14)28-25(31)18-13-19(26)20-21(22(18)27)24(30)17-8-5-4-7-16(17)23(20)29/h4-5,7-13H,2-3,6,26-27H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -7.31633  SlogP: 4.22127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191898  Sterimol/B1: 2.28498  Sterimol/B2: 4.35017  Sterimol/B3: 4.87553
  Sterimol/B4: 5.55256  Sterimol/L: 23.2119 
 
 Surface and Volume Properties
  Accessible surface: 688.616  Positive charged surface: 447.442  Negative charged surface: 241.174  Volume: 394.375
  Hydrophobic surface: 494.607  Hydrophilic surface: 194.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.