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PUBCHEM-ZINC01854857

 MMsINC code: MMs02827804
Type: Neutral
Formula: C17H19NO
SMILES:   O(C)c1cc(ccc1)-c1c2c(CCN(C2)C)ccc1
InChI:   InChI=1/C17H19NO/c1-18-10-9-13-5-4-8-16(17(13)12-18)14-6-3-7-15(11-14)19-2/h3-8,11H,9-10,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.345 g/mol  logS: -3.91696  SlogP: 3.61647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791466  Sterimol/B1: 1.969  Sterimol/B2: 2.46923  Sterimol/B3: 4.39998
  Sterimol/B4: 8.87494  Sterimol/L: 14.0022 
 
 Surface and Volume Properties
  Accessible surface: 489.066  Positive charged surface: 364.617  Negative charged surface: 122.113  Volume: 266.125
  Hydrophobic surface: 475.22  Hydrophilic surface: 13.846
 
 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


MMs02827805
PUBCHEM-ZINC01854857