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IFLAB-ZINC01704443

 MMsINC code: MMs01985267
Type: Neutral
Formula: C12H30N2+2
SMILES:   [N+](CCC)(CC[N+](CCC)(C)C)(C)C
InChI:   InChI=1/C12H30N2/c1-7-9-13(3,4)11-12-14(5,6)10-8-2/h7-12H2,1-6H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.386 g/mol  logS: -0.18352  SlogP: 1.9592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949746  Sterimol/B1: 2.63837  Sterimol/B2: 3.57426  Sterimol/B3: 3.57505
  Sterimol/B4: 4.01361  Sterimol/L: 15.7978 
 
 Surface and Volume Properties
  Accessible surface: 464.201  Positive charged surface: 410.734  Negative charged surface: 53.4673  Volume: 249.125
  Hydrophobic surface: 348.038  Hydrophilic surface: 116.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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: no related molecules available.