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PUBCHEM-ZINC05456138

 MMsINC code: MMs03274740
Type: Neutral
Formula: C9H18N2O
SMILES:   O=C(N1CCN(CC1)C)CCC
InChI:   InChI=1/C9H18N2O/c1-3-4-9(12)11-7-5-10(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)=33.1292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.256 g/mol  logS: -0.4282  SlogP: 0.5605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713096  Sterimol/B1: 2.66787  Sterimol/B2: 3.04269  Sterimol/B3: 3.71724
  Sterimol/B4: 4.63989  Sterimol/L: 13.3583 
 
 Surface and Volume Properties
  Accessible surface: 397.519  Positive charged surface: 345.096  Negative charged surface: 52.4233  Volume: 188
  Hydrophobic surface: 341.452  Hydrophilic surface: 56.067
 
 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


MMs03274741
PUBCHEM-ZINC05456138