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NCID-ZINC01662598

 MMsINC code: MMs02299327
Type: Neutral
Formula: C12H26N2+2
SMILES:   [NH+](CC1CC=CCC1C[NH+](C)C)(C)C
InChI:   InChI=1/C12H24N2/c1-13(2)9-11-7-5-6-8-12(11)10-14(3)4/h5-6,11-12H,7-10H2,1-4H3/p+2/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.354 g/mol  logS: 0.0913  SlogP: -1.1422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152413  Sterimol/B1: 2.07251  Sterimol/B2: 3.54399  Sterimol/B3: 4.74519
  Sterimol/B4: 6.25424  Sterimol/L: 12.4237 
 
 Surface and Volume Properties
  Accessible surface: 459.472  Positive charged surface: 419.058  Negative charged surface: 40.4145  Volume: 241
  Hydrophobic surface: 326.609  Hydrophilic surface: 132.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs02299328
NCID-ZINC01662598