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ASINEX-ZINC02319295

 MMsINC code: MMs00268882
Type: Neutral
Formula: C25H28N2O3
SMILES:   O=C1N(CCCCCCC(=O)N2CC(CC2)c2ccccc2)C(=O)c2c1cccc2
InChI:   InChI=1/C25H28N2O3/c28-23(26-17-15-20(18-26)19-10-4-3-5-11-19)14-6-1-2-9-16-27-24(29)21-12-7-8-13-22(21)25(27)30/h3-5,7-8,10-13,20H,1-2,6,9,14-18H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -5.0583  SlogP: 4.2492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304005  Sterimol/B1: 3.36139  Sterimol/B2: 3.51085  Sterimol/B3: 4.25351
  Sterimol/B4: 4.31931  Sterimol/L: 24.9965 
 
 Surface and Volume Properties
  Accessible surface: 744.938  Positive charged surface: 483.563  Negative charged surface: 261.375  Volume: 408.25
  Hydrophobic surface: 635.522  Hydrophilic surface: 109.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.