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ASINEX-ZINC00854821

 MMsINC code: MMs00194562
Type: Neutral
Formula: C25H24N2O3
SMILES:   O(Cc1ccccc1)C(=O)N1Cc2c(CC1C(=O)Nc1ccccc1C)cccc2
InChI:   InChI=1/C25H24N2O3/c1-18-9-5-8-14-22(18)26-24(28)23-15-20-12-6-7-13-21(20)16-27(23)25(29)30-17-19-10-3-2-4-11-19/h2-14,23H,15-17H2,1H3,(H,26,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -5.61051  SlogP: 5.22999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11451  Sterimol/B1: 2.41831  Sterimol/B2: 4.32567  Sterimol/B3: 5.70335
  Sterimol/B4: 10.4315  Sterimol/L: 16.0659 
 
 Surface and Volume Properties
  Accessible surface: 688.628  Positive charged surface: 418.43  Negative charged surface: 270.197  Volume: 395
  Hydrophobic surface: 641.685  Hydrophilic surface: 46.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.