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PUBCHEM-ZINC05736127

 MMsINC code: MMs03366024
Type: Neutral
Formula: C20H23NO
SMILES:   Oc1cc2c(CC3N(CCC2(C3C)c2ccccc2)C)cc1
InChI:   InChI=1/C20H23NO/c1-14-19-12-15-8-9-17(22)13-18(15)20(14,10-11-21(19)2)16-6-4-3-5-7-16/h3-9,13-14,19,22H,10-12H2,1-2H3/t14-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.41 g/mol  logS: -3.41089  SlogP: 3.57457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247842  Sterimol/B1: 2.05885  Sterimol/B2: 2.97141  Sterimol/B3: 4.80812
  Sterimol/B4: 8.91328  Sterimol/L: 12.8974 
 
 Surface and Volume Properties
  Accessible surface: 502.208  Positive charged surface: 355.532  Negative charged surface: 146.676  Volume: 303.75
  Hydrophobic surface: 430.239  Hydrophilic surface: 71.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03366025
PUBCHEM-ZINC05736127