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CHEMBRIDGE-ZINC02747785

 MMsINC code: MMs00715002
Type: Neutral
Formula: C16H26N2O
SMILES:   O=C(NCCCN(CC)CC)CCc1ccccc1
InChI:   InChI=1/C16H26N2O/c1-3-18(4-2)14-8-13-17-16(19)12-11-15-9-6-5-7-10-15/h5-7,9-10H,3-4,8,11-14H2,1-2H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.397 g/mol  logS: -2.22848  SlogP: 2.46727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398614  Sterimol/B1: 2.06118  Sterimol/B2: 3.0642  Sterimol/B3: 3.99231
  Sterimol/B4: 6.69178  Sterimol/L: 18.2278 
 
 Surface and Volume Properties
  Accessible surface: 582.22  Positive charged surface: 416.192  Negative charged surface: 166.027  Volume: 294.25
  Hydrophobic surface: 489.024  Hydrophilic surface: 93.196
 
 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


MMs00715003
CHEMBRIDGE-ZINC02747785