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ASINEX-ZINC04732118

 MMsINC code: MMs00367311
Type: Neutral
Formula: C25H25N3O3
SMILES:   O(CC)c1ccc(N2CC(CC2=O)C(=O)N(Cc2ccccc2)c2ncccc2)cc1
InChI:   InChI=1/C25H25N3O3/c1-2-31-22-13-11-21(12-14-22)27-18-20(16-24(27)29)25(30)28(23-10-6-7-15-26-23)17-19-8-4-3-5-9-19/h3-15,20H,2,16-18H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=230.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -4.35727  SlogP: 4.333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555777  Sterimol/B1: 3.13016  Sterimol/B2: 4.84497  Sterimol/B3: 5.31178
  Sterimol/B4: 7.05321  Sterimol/L: 20.1438 
 
 Surface and Volume Properties
  Accessible surface: 694.514  Positive charged surface: 442.077  Negative charged surface: 252.436  Volume: 401.375
  Hydrophobic surface: 593.988  Hydrophilic surface: 100.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.