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ENAMINE-ZINC04205158

 MMsINC code: MMs01533535
Type: Neutral
Formula: C7H14N2O
SMILES:   O=C(N1CCCC1)CCN
InChI:   InChI=1/C7H14N2O/c8-4-3-7(10)9-5-1-2-6-9/h1-6,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.10339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.202 g/mol  logS: 0.21722  SlogP: -0.0424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641633  Sterimol/B1: 2.31123  Sterimol/B2: 2.57523  Sterimol/B3: 3.06308
  Sterimol/B4: 4.70128  Sterimol/L: 11.7401 
 
 Surface and Volume Properties
  Accessible surface: 350.796  Positive charged surface: 289.699  Negative charged surface: 61.0972  Volume: 151
  Hydrophobic surface: 249.378  Hydrophilic surface: 101.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01533536
ENAMINE-ZINC04205158