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ACROSORGANICS-ZINC01847644

 MMsINC code: MMs00012075
Type: Neutral
Formula: C10H24N2
SMILES:   N(CCN(CC)CC)(CC)CC
InChI:   InChI=1/C10H24N2/c1-5-11(6-2)9-10-12(7-3)8-4/h5-10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.316 g/mol  logS: -0.69516  SlogP: 1.67  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242169  Sterimol/B1: 2.08341  Sterimol/B2: 2.48823  Sterimol/B3: 5.04599
  Sterimol/B4: 5.3965  Sterimol/L: 11.5633 
 
 Surface and Volume Properties
  Accessible surface: 443.244  Positive charged surface: 352.183  Negative charged surface: 91.0604  Volume: 213.5
  Hydrophobic surface: 352.183  Hydrophilic surface: 91.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00012076
ACROSORGANICS-ZINC01847644