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PUBCHEM-ZINC05916104

 MMsINC code: MMs03442572
Type: Neutral
Formula: C9H18N2O
SMILES:   O=C(N1CCN(CC1)CC)CC
InChI:   InChI=1/C9H18N2O/c1-3-9(12)11-7-5-10(4-2)6-8-11/h3-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.256 g/mol  logS: -0.24019  SlogP: 0.5605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762955  Sterimol/B1: 2.65954  Sterimol/B2: 2.99001  Sterimol/B3: 3.63435
  Sterimol/B4: 4.42484  Sterimol/L: 12.9326 
 
 Surface and Volume Properties
  Accessible surface: 390.283  Positive charged surface: 320.334  Negative charged surface: 69.9488  Volume: 185.875
  Hydrophobic surface: 314.44  Hydrophilic surface: 75.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03442573
PUBCHEM-ZINC05916104