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PUBCHEM-ZINC06159599

 MMsINC code: MMs03570712
Type: Neutral
Formula: C16H26N2O
SMILES:   O(CCC(C)C)c1cc(ccc1)CN1CCNCC1
InChI:   InChI=1/C16H26N2O/c1-14(2)6-11-19-16-5-3-4-15(12-16)13-18-9-7-17-8-10-18/h3-5,12,14,17H,6-11,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.397 g/mol  logS: -2.78191  SlogP: 2.7831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600147  Sterimol/B1: 3.56998  Sterimol/B2: 4.17887  Sterimol/B3: 4.24994
  Sterimol/B4: 4.73097  Sterimol/L: 16.9038 
 
 Surface and Volume Properties
  Accessible surface: 553.732  Positive charged surface: 437.33  Negative charged surface: 116.403  Volume: 288.125
  Hydrophobic surface: 468.344  Hydrophilic surface: 85.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03570713
PUBCHEM-ZINC06159599