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PUBCHEM-ZINC05688814

 MMsINC code: MMs03349216
Type: Neutral
Formula: C9H18N2O
SMILES:   O=C1N(CCC1)CCCN(C)C
InChI:   InChI=1/C9H18N2O/c1-10(2)6-4-8-11-7-3-5-9(11)12/h3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.256 g/mol  logS: 0.01069  SlogP: 0.5605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911427  Sterimol/B1: 1.969  Sterimol/B2: 2.91139  Sterimol/B3: 3.84477
  Sterimol/B4: 4.85525  Sterimol/L: 12.6789 
 
 Surface and Volume Properties
  Accessible surface: 403.827  Positive charged surface: 347.735  Negative charged surface: 56.0916  Volume: 187.5
  Hydrophobic surface: 361.811  Hydrophilic surface: 42.016
 
 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


MMs03349217
PUBCHEM-ZINC05688814