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ASINEX-ZINC04891804

 MMsINC code: MMs00396101
Type: Neutral
Formula: C20H25NO2
SMILES:   O(C)c1c(C)c(OC)ccc1CNC1CCCc2c1cccc2
InChI:   InChI=1/C20H25NO2/c1-14-19(22-2)12-11-16(20(14)23-3)13-21-18-10-6-8-15-7-4-5-9-17(15)18/h4-5,7,9,11-12,18,21H,6,8,10,13H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -4.05537  SlogP: 4.54129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121588  Sterimol/B1: 2.42851  Sterimol/B2: 4.85728  Sterimol/B3: 5.10877
  Sterimol/B4: 5.55506  Sterimol/L: 15.659 
 
 Surface and Volume Properties
  Accessible surface: 573.384  Positive charged surface: 428.028  Negative charged surface: 145.356  Volume: 327.25
  Hydrophobic surface: 545.49  Hydrophilic surface: 27.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00396102
ASINEX-ZINC04891804