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PUBCHEM-ZINC05819465

 MMsINC code: MMs03398561
Type: Neutral
Formula: C10H22N2
SMILES:   NCC1(CCC(CC1)CN)CC
InChI:   InChI=1/C10H22N2/c1-2-10(8-12)5-3-9(7-11)4-6-10/h9H,2-8,11-12H2,1H3/t9-,10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.3 g/mol  logS: -0.79883  SlogP: 1.4904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190521  Sterimol/B1: 2.13949  Sterimol/B2: 2.46223  Sterimol/B3: 4.52036
  Sterimol/B4: 5.35832  Sterimol/L: 11.4869 
 
 Surface and Volume Properties
  Accessible surface: 379.45  Positive charged surface: 313.232  Negative charged surface: 66.2179  Volume: 194.875
  Hydrophobic surface: 250.497  Hydrophilic surface: 128.953
 
 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


MMs03398562
PUBCHEM-ZINC05819465