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PUBCHEM-ZINC03644520

 MMsINC code: MMs03032448
Type: Neutral
Formula: C9H22N2
SMILES:   N(C(CC(NCC)C)C)CC
InChI:   InChI=1/C9H22N2/c1-5-10-8(3)7-9(4)11-6-2/h8-11H,5-7H2,1-4H3/t8-,9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.77886 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: 0.142964  Sterimol/B1: 2.18108  Sterimol/B2: 2.55996  Sterimol/B3: 3.15272
  Sterimol/B4: 6.90047  Sterimol/L: 9.74122 
 
 Surface and Volume Properties
  Accessible surface: 392.529  Positive charged surface: 301.574  Negative charged surface: 90.9549  Volume: 197.125
  Hydrophobic surface: 284.23  Hydrophilic surface: 108.299
 
 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


MMs03032449
PUBCHEM-ZINC03644520