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PUBCHEM-ZINC01648734

 MMsINC code: MMs02817649
Type: Neutral
Formula: C16H22N2O2
SMILES:   O1C(C)(C)C(CCC1(C)c1[nH]c2c(n1)cccc2)CO
InChI:   InChI=1/C16H22N2O2/c1-15(2)11(10-19)8-9-16(3,20-15)14-17-12-6-4-5-7-13(12)18-14/h4-7,11,19H,8-10H2,1-3H3,(H,17,18)/t11-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.364 g/mol  logS: -3.1604  SlogP: 3.2871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17352  Sterimol/B1: 2.0096  Sterimol/B2: 3.73727  Sterimol/B3: 5.64025
  Sterimol/B4: 6.21219  Sterimol/L: 13.6475 
 
 Surface and Volume Properties
  Accessible surface: 505.618  Positive charged surface: 340.319  Negative charged surface: 165.299  Volume: 277
  Hydrophobic surface: 373.816  Hydrophilic surface: 131.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.