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CHEMBRIDGE-ZINC03683493

 MMsINC code: MMs00754309
Type: Neutral
Formula: C14H32N2+2
SMILES:   [NH2+](CC(C[NH+](C)C)(C)C)C1CCC(CC1)C
InChI:   InChI=1/C14H30N2/c1-12-6-8-13(9-7-12)15-10-14(2,3)11-16(4)5/h12-13,15H,6-11H2,1-5H3/p+2/t12-,13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.424 g/mol  logS: -1.79826  SlogP: 0.2992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863887  Sterimol/B1: 2.81263  Sterimol/B2: 2.88179  Sterimol/B3: 4.62602
  Sterimol/B4: 4.668  Sterimol/L: 15.2455 
 
 Surface and Volume Properties
  Accessible surface: 511.568  Positive charged surface: 444.201  Negative charged surface: 67.3671  Volume: 281
  Hydrophobic surface: 409.459  Hydrophilic surface: 102.109
 
 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


MMs00754310
CHEMBRIDGE-ZINC03683493