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KEYORGANICS-ZINC01405743

 MMsINC code: MMs02109183
Type: Neutral
Formula: C16H22N2O2
SMILES:   O(CC(O)CN1CCCC1)c1c2cc([nH]c2ccc1)C
InChI:   InChI=1/C16H22N2O2/c1-12-9-14-15(17-12)5-4-6-16(14)20-11-13(19)10-18-7-2-3-8-18/h4-6,9,13,17,19H,2-3,7-8,10-11H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.364 g/mol  logS: -2.28628  SlogP: 2.31182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300386  Sterimol/B1: 2.2138  Sterimol/B2: 3.08923  Sterimol/B3: 3.3656
  Sterimol/B4: 8.03361  Sterimol/L: 16.9242 
 
 Surface and Volume Properties
  Accessible surface: 550.021  Positive charged surface: 397.245  Negative charged surface: 147.211  Volume: 280.875
  Hydrophobic surface: 484.848  Hydrophilic surface: 65.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02109184
KEYORGANICS-ZINC01405743