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ASINEX-ZINC04024307

 MMsINC code: MMs00297158
Type: Neutral
Formula: C25H25NO3
SMILES:   O1CCc2c(cccc2)C1CNC(=O)CC(c1ccc(O)cc1)c1ccccc1
InChI:   InChI=1/C25H25NO3/c27-21-12-10-20(11-13-21)23(18-6-2-1-3-7-18)16-25(28)26-17-24-22-9-5-4-8-19(22)14-15-29-24/h1-13,23-24,27H,14-17H2,(H,26,28)/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.479 g/mol  logS: -4.84932  SlogP: 4.43987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596581  Sterimol/B1: 2.49733  Sterimol/B2: 3.43716  Sterimol/B3: 4.74726
  Sterimol/B4: 9.18696  Sterimol/L: 18.979 
 
 Surface and Volume Properties
  Accessible surface: 688.736  Positive charged surface: 442.825  Negative charged surface: 245.911  Volume: 386.5
  Hydrophobic surface: 598.43  Hydrophilic surface: 90.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.