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PUBCHEM-ZINC02135709

 MMsINC code: MMs02875000
Type: Neutral
Formula: C16H19NO
SMILES:   OCCCc1cc(ccc1)-c1cc(ccc1)CN
InChI:   InChI=1/C16H19NO/c17-12-14-5-2-8-16(11-14)15-7-1-4-13(10-15)6-3-9-18/h1-2,4-5,7-8,10-11,18H,3,6,9,12,17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.334 g/mol  logS: -3.51044  SlogP: 3.00357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441712  Sterimol/B1: 2.55205  Sterimol/B2: 2.71792  Sterimol/B3: 3.64359
  Sterimol/B4: 7.64788  Sterimol/L: 15.8774 
 
 Surface and Volume Properties
  Accessible surface: 516.149  Positive charged surface: 335.849  Negative charged surface: 169.229  Volume: 258.5
  Hydrophobic surface: 387.751  Hydrophilic surface: 128.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02875001
PUBCHEM-ZINC02135709