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PUBCHEM-ZINC02242997

 MMsINC code: MMs02884523
Type: Neutral
Formula: C9H22N2
SMILES:   N(C(C)C)CCCNC(C)C
InChI:   InChI=1/C9H22N2/c1-8(2)10-6-5-7-11-9(3)4/h8-11H,5-7H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.93136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.289 g/mol  logS: -0.63503  SlogP: 1.3725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610298  Sterimol/B1: 2.14017  Sterimol/B2: 2.45196  Sterimol/B3: 3.83362
  Sterimol/B4: 4.42499  Sterimol/L: 14.3342 
 
 Surface and Volume Properties
  Accessible surface: 433.113  Positive charged surface: 337.395  Negative charged surface: 95.7185  Volume: 199.125
  Hydrophobic surface: 318.274  Hydrophilic surface: 114.839
 
 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


MMs02884524
PUBCHEM-ZINC02242997