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ENAMINE-ZINC02530002

 MMsINC code: MMs01251628
Type: Neutral
Formula: C7H14N2O
SMILES:   O=C(N1CCC(N)CC1)C
InChI:   InChI=1/C7H14N2O/c1-6(10)9-4-2-7(8)3-5-9/h7H,2-5,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.40033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.202 g/mol  logS: 0.09178  SlogP: -0.044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150336  Sterimol/B1: 2.48584  Sterimol/B2: 3.12003  Sterimol/B3: 3.59894
  Sterimol/B4: 4.48155  Sterimol/L: 10.7562 
 
 Surface and Volume Properties
  Accessible surface: 332.288  Positive charged surface: 254.319  Negative charged surface: 77.9691  Volume: 148.875
  Hydrophobic surface: 233.458  Hydrophilic surface: 98.83
 
 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


MMs01251629
ENAMINE-ZINC02530002