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PUBCHEM-ZINC02000813

 MMsINC code: MMs02843123
Type: Neutral
Formula: C10H22N2O
SMILES:   O=C(NCCN(CC)CC)CCC
InChI:   InChI=1/C10H22N2O/c1-4-7-10(13)11-8-9-12(5-2)6-3/h4-9H2,1-3H3,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.299 g/mol  logS: -1.03977  SlogP: 1.2445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444076  Sterimol/B1: 2.9653  Sterimol/B2: 3.1949  Sterimol/B3: 4.07075
  Sterimol/B4: 4.70086  Sterimol/L: 14.7103 
 
 Surface and Volume Properties
  Accessible surface: 464.875  Positive charged surface: 364.256  Negative charged surface: 100.619  Volume: 213.875
  Hydrophobic surface: 348.316  Hydrophilic surface: 116.559
 
 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


MMs02843124
PUBCHEM-ZINC02000813