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ASINEX-ZINC01362245

 MMsINC code: MMs00246893
Type: Neutral
Formula: C25H24N2O3
SMILES:   O1c2c(N(CC(=O)NC(c3ccccc3)c3ccccc3)C(=O)C1C)cc(cc2)C
InChI:   InChI=1/C25H24N2O3/c1-17-13-14-22-21(15-17)27(25(29)18(2)30-22)16-23(28)26-24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,18,24H,16H2,1-2H3,(H,26,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -6.1897  SlogP: 4.11022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126282  Sterimol/B1: 2.75858  Sterimol/B2: 3.13442  Sterimol/B3: 6.15853
  Sterimol/B4: 8.60919  Sterimol/L: 16.1697 
 
 Surface and Volume Properties
  Accessible surface: 683.605  Positive charged surface: 395.734  Negative charged surface: 287.872  Volume: 395.875
  Hydrophobic surface: 587.661  Hydrophilic surface: 95.944
 
 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.