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ASINEX-ZINC04952823

 MMsINC code: MMs00411954
Type: Neutral
Formula: C20H23NO2
SMILES:   OC1(CCN(CC1C(=O)c1ccccc1)CC)c1ccccc1
InChI:   InChI=1/C20H23NO2/c1-2-21-14-13-20(23,17-11-7-4-8-12-17)18(15-21)19(22)16-9-5-3-6-10-16/h3-12,18,23H,2,13-15H2,1H3/t18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.409 g/mol  logS: -3.58734  SlogP: 3.4104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171123  Sterimol/B1: 3.08472  Sterimol/B2: 4.51521  Sterimol/B3: 4.6274
  Sterimol/B4: 8.02516  Sterimol/L: 13.3509 
 
 Surface and Volume Properties
  Accessible surface: 548.405  Positive charged surface: 352.631  Negative charged surface: 195.774  Volume: 317.25
  Hydrophobic surface: 486.28  Hydrophilic surface: 62.125
 
 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


MMs00411955
ASINEX-ZINC04952823