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PUBCHEM-ZINC02006258

 MMsINC code: MMs02846388
Type: Neutral
Formula: C17H17NO2
SMILES:   O(C)c1cc-2c(cc1CN(C)C)C(=O)c1c-2cccc1
InChI:   InChI=1/C17H17NO2/c1-18(2)10-11-8-15-14(9-16(11)20-3)12-6-4-5-7-13(12)17(15)19/h4-9H,10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.328 g/mol  logS: -4.1604  SlogP: 3.2346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395244  Sterimol/B1: 3.07694  Sterimol/B2: 3.36696  Sterimol/B3: 3.66035
  Sterimol/B4: 6.65436  Sterimol/L: 14.9781 
 
 Surface and Volume Properties
  Accessible surface: 500.342  Positive charged surface: 352.373  Negative charged surface: 136.46  Volume: 268.625
  Hydrophobic surface: 444.871  Hydrophilic surface: 55.471
 
 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


MMs02846389
PUBCHEM-ZINC02006258