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CHEMBRIDGE-ZINC04907477

 MMsINC code: MMs00810651
Type: Neutral
Formula: C20H25NO2
SMILES:   O1C(CN(CC1C)CCOc1ccccc1-c1ccccc1)C
InChI:   InChI=1/C20H25NO2/c1-16-14-21(15-17(2)23-16)12-13-22-20-11-7-6-10-19(20)18-8-4-3-5-9-18/h3-11,16-17H,12-15H2,1-2H3/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -4.70543  SlogP: 3.8416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205672  Sterimol/B1: 3.79674  Sterimol/B2: 4.50469  Sterimol/B3: 5.02335
  Sterimol/B4: 7.31287  Sterimol/L: 14.0136 
 
 Surface and Volume Properties
  Accessible surface: 592.377  Positive charged surface: 408.872  Negative charged surface: 180.24  Volume: 330.25
  Hydrophobic surface: 539.451  Hydrophilic surface: 52.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00810652
CHEMBRIDGE-ZINC04907477