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NCID-ZINC04914053

 MMsINC code: MMs02415595
Type: Neutral
Formula: C17H19NO
SMILES:   o1c2c(cc(cc2)CCCN(C)C)c2c1cccc2
InChI:   InChI=1/C17H19NO/c1-18(2)11-5-6-13-9-10-17-15(12-13)14-7-3-4-8-16(14)19-17/h3-4,7-10,12H,5-6,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.345 g/mol  logS: -4.81158  SlogP: 4.08017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430785  Sterimol/B1: 2.33292  Sterimol/B2: 2.85916  Sterimol/B3: 4.38921
  Sterimol/B4: 6.86992  Sterimol/L: 16.5058 
 
 Surface and Volume Properties
  Accessible surface: 513.846  Positive charged surface: 362.689  Negative charged surface: 140.738  Volume: 268.125
  Hydrophobic surface: 498.876  Hydrophilic surface: 14.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02415596
NCID-ZINC04914053