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PUBCHEM-ZINC05916190

 MMsINC code: MMs03442595
Type: Neutral
Formula: C9H18N2O2
SMILES:   O=C(NCCCNC(=O)CC)CC
InChI:   InChI=1/C9H18N2O2/c1-3-8(12)10-6-5-7-11-9(13)4-2/h3-7H2,1-2H3,(H,10,12)(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.7271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.255 g/mol  logS: -0.55571  SlogP: 0.4289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019877  Sterimol/B1: 2.3752  Sterimol/B2: 2.37574  Sterimol/B3: 2.93975
  Sterimol/B4: 2.998  Sterimol/L: 17.0476 
 
 Surface and Volume Properties
  Accessible surface: 448.627  Positive charged surface: 343.829  Negative charged surface: 104.798  Volume: 197
  Hydrophobic surface: 307.234  Hydrophilic surface: 141.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.