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OAKWOOD-ZINC04716474

 MMsINC code: MMs02553370
Type: Neutral
Formula: C9H22N2
SMILES:   N(C(C)C)CCNCCCC
InChI:   InChI=1/C9H22N2/c1-4-5-6-10-7-8-11-9(2)3/h9-11H,4-8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.990959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.289 g/mol  logS: -0.82304  SlogP: 1.3741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368695  Sterimol/B1: 2.59036  Sterimol/B2: 3.24051  Sterimol/B3: 3.25768
  Sterimol/B4: 3.63336  Sterimol/L: 15.732 
 
 Surface and Volume Properties
  Accessible surface: 441.908  Positive charged surface: 360.085  Negative charged surface: 81.8222  Volume: 197.25
  Hydrophobic surface: 342.788  Hydrophilic surface: 99.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02553371
OAKWOOD-ZINC04716474