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ACROSORGANICS-ZINC02567296

 MMsINC code: MMs00014446
Type: Neutral
Formula: C8H18N2
SMILES:   N(C)C1CCCCC1NC
InChI:   InChI=1/C8H18N2/c1-9-7-5-3-4-6-8(7)10-2/h7-10H,3-6H2,1-2H3/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.246 g/mol  logS: -0.08034  SlogP: 0.7364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180173  Sterimol/B1: 2.38552  Sterimol/B2: 2.88841  Sterimol/B3: 3.22798
  Sterimol/B4: 6.56673  Sterimol/L: 9.59237 
 
 Surface and Volume Properties
  Accessible surface: 352.469  Positive charged surface: 316.437  Negative charged surface: 36.0322  Volume: 165.75
  Hydrophobic surface: 316.192  Hydrophilic surface: 36.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00014447
ACROSORGANICS-ZINC02567296


MMs00014448
ACROSORGANICS-ZINC02567296