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PUBCHEM-ZINC06854791

 MMsINC code: MMs03874434
Type: Neutral
Formula: C10H18N2O
SMILES:   O1CCN(CC1)CCCNCC#C
InChI:   InChI=1/C10H18N2O/c1-2-4-11-5-3-6-12-7-9-13-10-8-12/h1,11H,3-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.267 g/mol  logS: -0.66727  SlogP: -0.068492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470058  Sterimol/B1: 2.55584  Sterimol/B2: 3.02762  Sterimol/B3: 3.63567
  Sterimol/B4: 4.54946  Sterimol/L: 15.2224 
 
 Surface and Volume Properties
  Accessible surface: 444.61  Positive charged surface: 338.014  Negative charged surface: 106.597  Volume: 202.5
  Hydrophobic surface: 380.645  Hydrophilic surface: 63.965
 
 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


MMs03874435
PUBCHEM-ZINC06854791