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PUBCHEM-ZINC04699331

 MMsINC code: MMs03159361
Type: Neutral
Formula: C21H23NO
SMILES:   O(C)c1ccc2c(cccc2)c1CN(CCc1ccccc1)C
InChI:   InChI=1/C21H23NO/c1-22(15-14-17-8-4-3-5-9-17)16-20-19-11-7-6-10-18(19)12-13-21(20)23-2/h3-13H,14-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.421 g/mol  logS: -5.01396  SlogP: 4.78927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395849  Sterimol/B1: 2.37057  Sterimol/B2: 3.99056  Sterimol/B3: 4.45559
  Sterimol/B4: 7.57824  Sterimol/L: 16.3526 
 
 Surface and Volume Properties
  Accessible surface: 580.39  Positive charged surface: 383.437  Negative charged surface: 187.155  Volume: 325.375
  Hydrophobic surface: 573.896  Hydrophilic surface: 6.494
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03159362
PUBCHEM-ZINC04699331