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ASINEX-ZINC04349357

 MMsINC code: MMs00326582
Type: Neutral
Formula: C25H33NO2
SMILES:   O(CCCCC)c1ccc(cc1)C(=O)C(CN1CCCCC1)c1ccccc1
InChI:   InChI=1/C25H33NO2/c1-2-3-10-19-28-23-15-13-22(14-16-23)25(27)24(21-11-6-4-7-12-21)20-26-17-8-5-9-18-26/h4,6-7,11-16,24H,2-3,5,8-10,17-20H2,1H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.544 g/mol  logS: -5.65556  SlogP: 5.708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095872  Sterimol/B1: 3.3549  Sterimol/B2: 5.01016  Sterimol/B3: 5.10075
  Sterimol/B4: 7.20743  Sterimol/L: 20.7495 
 
 Surface and Volume Properties
  Accessible surface: 723.048  Positive charged surface: 513.84  Negative charged surface: 209.208  Volume: 407.125
  Hydrophobic surface: 670.67  Hydrophilic surface: 52.378
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00326583
ASINEX-ZINC04349357