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OAKWOOD-ZINC04240239

 MMsINC code: MMs02548188
Type: Neutral
Formula: C8H18N2O
SMILES:   O1C(CN(CC1C)CCN)C
InChI:   InChI=1/C8H18N2O/c1-7-5-10(4-3-9)6-8(2)11-7/h7-8H,3-6,9H2,1-2H3/t7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.245 g/mol  logS: -0.12569  SlogP: 0.0543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940117  Sterimol/B1: 2.49639  Sterimol/B2: 2.84404  Sterimol/B3: 3.03375
  Sterimol/B4: 6.84919  Sterimol/L: 11.6709 
 
 Surface and Volume Properties
  Accessible surface: 383.292  Positive charged surface: 317.688  Negative charged surface: 65.6037  Volume: 176.375
  Hydrophobic surface: 261.906  Hydrophilic surface: 121.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02548189
OAKWOOD-ZINC04240239