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ASINEX-ZINC00892581

 MMsINC code: MMs00210289
Type: Neutral
Formula: C25H25NO3
SMILES:   O1CCc2c(cccc2)C1CNC(=O)CC(c1ccccc1O)c1ccccc1
InChI:   InChI=1/C25H25NO3/c27-23-13-7-6-12-21(23)22(18-8-2-1-3-9-18)16-25(28)26-17-24-20-11-5-4-10-19(20)14-15-29-24/h1-13,22,24,27H,14-17H2,(H,26,28)/t22-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.518 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: 0.117715  Sterimol/B1: 2.28476  Sterimol/B2: 3.61073  Sterimol/B3: 5.75773
  Sterimol/B4: 8.1329  Sterimol/L: 18.176 
 
 Surface and Volume Properties
  Accessible surface: 687.018  Positive charged surface: 431.628  Negative charged surface: 255.391  Volume: 385.875
  Hydrophobic surface: 612.891  Hydrophilic surface: 74.127
 
 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.