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PUBCHEM-ZINC02020812

 MMsINC code: MMs02856136
Type: Neutral
Formula: C20H23NO2
SMILES:   o1c2c(ccc(OC)c2)c(-c2ccccc2)c1CN(CC)CC
InChI:   InChI=1/C20H23NO2/c1-4-21(5-2)14-19-20(15-9-7-6-8-10-15)17-12-11-16(22-3)13-18(17)23-19/h6-13H,4-5,14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.409 g/mol  logS: -5.98576  SlogP: 5.2166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863937  Sterimol/B1: 2.30719  Sterimol/B2: 2.53292  Sterimol/B3: 4.98815
  Sterimol/B4: 9.81404  Sterimol/L: 15.7759 
 
 Surface and Volume Properties
  Accessible surface: 572.745  Positive charged surface: 396.857  Negative charged surface: 170.746  Volume: 326.125
  Hydrophobic surface: 510.667  Hydrophilic surface: 62.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02856137
PUBCHEM-ZINC02020812