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PUBCHEM-ZINC02572251

 MMsINC code: MMs02903092
Type: Neutral
Formula: C8H20N2
SMILES:   N(C(C)C)CCCCCN
InChI:   InChI=1/C8H20N2/c1-8(2)10-7-5-3-4-6-9/h8,10H,3-7,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.81766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.262 g/mol  logS: -0.30857  SlogP: 1.1134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465447  Sterimol/B1: 2.40719  Sterimol/B2: 2.71669  Sterimol/B3: 3.086
  Sterimol/B4: 4.57167  Sterimol/L: 14.2704 
 
 Surface and Volume Properties
  Accessible surface: 411.229  Positive charged surface: 338.081  Negative charged surface: 73.1479  Volume: 178
  Hydrophobic surface: 285.457  Hydrophilic surface: 125.772
 
 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


MMs02903093
PUBCHEM-ZINC02572251