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PUBCHEM-ZINC00003647

 MMsINC code: MMs02625656
Type: Neutral
Formula: C16H19NO
SMILES:   O(Cc1cc2c(cc1)cccc2)C1CCNCC1
InChI:   InChI=1/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.334 g/mol  logS: -3.69828  SlogP: 3.3748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494863  Sterimol/B1: 2.7731  Sterimol/B2: 3.81691  Sterimol/B3: 3.86238
  Sterimol/B4: 4.64449  Sterimol/L: 15.568 
 
 Surface and Volume Properties
  Accessible surface: 503.106  Positive charged surface: 338.758  Negative charged surface: 153.276  Volume: 254.75
  Hydrophobic surface: 464.942  Hydrophilic surface: 38.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02625657
PUBCHEM-ZINC00003647