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ASINEX-ZINC03894364

 MMsINC code: MMs00292294
Type: Neutral
Formula: C22H27NO2
SMILES:   OC1(CCN(CC1C(=O)c1ccccc1)CCCC)c1ccccc1
InChI:   InChI=1/C22H27NO2/c1-2-3-15-23-16-14-22(25,19-12-8-5-9-13-19)20(17-23)21(24)18-10-6-4-7-11-18/h4-13,20,25H,2-3,14-17H2,1H3/t20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.463 g/mol  logS: -4.30433  SlogP: 4.1906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108431  Sterimol/B1: 3.2653  Sterimol/B2: 4.50742  Sterimol/B3: 6.21879
  Sterimol/B4: 6.67406  Sterimol/L: 15.7281 
 
 Surface and Volume Properties
  Accessible surface: 610.079  Positive charged surface: 405.319  Negative charged surface: 204.76  Volume: 351.75
  Hydrophobic surface: 547.096  Hydrophilic surface: 62.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00292295
ASINEX-ZINC03894364