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PUBCHEM-ZINC06363627

 MMsINC code: MMs03687813
Type: Neutral
Formula: C7H16N2O
SMILES:   O=C(C(N)CCCCN)C
InChI:   InChI=1/C7H16N2O/c1-6(10)7(9)4-2-3-5-8/h7H,2-5,8-9H2,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.218 g/mol  logS: 0.08272  SlogP: 0.0317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808187  Sterimol/B1: 2.26148  Sterimol/B2: 2.77616  Sterimol/B3: 3.03202
  Sterimol/B4: 5.30202  Sterimol/L: 12.5175 
 
 Surface and Volume Properties
  Accessible surface: 367.452  Positive charged surface: 275.659  Negative charged surface: 91.7935  Volume: 158.125
  Hydrophobic surface: 213.254  Hydrophilic surface: 154.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03687814
PUBCHEM-ZINC06363627