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OAKWOOD-ZINC04290680

 MMsINC code: MMs02551281
Type: Neutral
Formula: C9H22N2
SMILES:   N(C(CC)C)CCNCCC
InChI:   InChI=1/C9H22N2/c1-4-6-10-7-8-11-9(3)5-2/h9-11H,4-8H2,1-3H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.10283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.289 g/mol  logS: -0.50959  SlogP: 1.3741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520034  Sterimol/B1: 2.65789  Sterimol/B2: 3.16769  Sterimol/B3: 3.76441
  Sterimol/B4: 4.21144  Sterimol/L: 14.518 
 
 Surface and Volume Properties
  Accessible surface: 434.095  Positive charged surface: 351.557  Negative charged surface: 82.5389  Volume: 198.625
  Hydrophobic surface: 337.845  Hydrophilic surface: 96.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02551282
OAKWOOD-ZINC04290680