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PUBCHEM-ZINC06007722

 MMsINC code: MMs03486014
Type: Neutral
Formula: C16H30N2O
SMILES:   O=C(NC1CCCCCC1)CN1CC(CC(C1)C)C
InChI:   InChI=1/C16H30N2O/c1-13-9-14(2)11-18(10-13)12-16(19)17-15-7-5-3-4-6-8-15/h13-15H,3-12H2,1-2H3,(H,17,19)/t13-,14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.429 g/mol  logS: -2.80505  SlogP: 2.8033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489739  Sterimol/B1: 2.00798  Sterimol/B2: 3.08635  Sterimol/B3: 3.36834
  Sterimol/B4: 6.91534  Sterimol/L: 16.2604 
 
 Surface and Volume Properties
  Accessible surface: 544.216  Positive charged surface: 440.767  Negative charged surface: 103.45  Volume: 294
  Hydrophobic surface: 465.863  Hydrophilic surface: 78.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03486015
PUBCHEM-ZINC06007722