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ENAMINE-ZINC04698814

 MMsINC code: MMs01551133
Type: Neutral
Formula: C9H18N2O
SMILES:   O=C(N(CC)CC)C1NCCC1
InChI:   InChI=1/C9H18N2O/c1-3-11(4-2)9(12)8-6-5-7-10-8/h8,10H,3-7H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.256 g/mol  logS: -0.63086  SlogP: 0.6068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179883  Sterimol/B1: 2.24865  Sterimol/B2: 3.01173  Sterimol/B3: 3.72077
  Sterimol/B4: 6.46362  Sterimol/L: 11.1529 
 
 Surface and Volume Properties
  Accessible surface: 387.336  Positive charged surface: 296.574  Negative charged surface: 90.7619  Volume: 187.25
  Hydrophobic surface: 290.376  Hydrophilic surface: 96.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01551134
ENAMINE-ZINC04698814