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PUBCHEM-ZINC02006256

 MMsINC code: MMs02846386
Type: Neutral
Formula: C19H21NO2
SMILES:   O(C)c1cc-2c(cc1CN(CC)CC)C(=O)c1c-2cccc1
InChI:   InChI=1/C19H21NO2/c1-4-20(5-2)12-13-10-17-16(11-18(13)22-3)14-8-6-7-9-15(14)19(17)21/h6-11H,4-5,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.382 g/mol  logS: -4.81482  SlogP: 4.0148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524898  Sterimol/B1: 2.54428  Sterimol/B2: 3.16905  Sterimol/B3: 3.51022
  Sterimol/B4: 8.26056  Sterimol/L: 16.1821 
 
 Surface and Volume Properties
  Accessible surface: 550.006  Positive charged surface: 368.96  Negative charged surface: 169.719  Volume: 303.5
  Hydrophobic surface: 454.533  Hydrophilic surface: 95.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02846387
PUBCHEM-ZINC02006256