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PUBCHEM-ZINC00280104

 MMsINC code: MMs02649906
Type: Ionized
Formula: C14H32N2+2
SMILES:   [NH2+](CC(C[NH+](C)C)(C)C)C1CC(CCC1)C
InChI:   InChI=1/C14H30N2/c1-12-7-6-8-13(9-12)15-10-14(2,3)11-16(4)5/h12-13,15H,6-11H2,1-5H3/p+2/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4965 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: 0.138256  Sterimol/B1: 2.47649  Sterimol/B2: 3.74718  Sterimol/B3: 5.1937
  Sterimol/B4: 5.57245  Sterimol/L: 14.2444 
 
 Surface and Volume Properties
  Accessible surface: 507.625  Positive charged surface: 440.447  Negative charged surface: 67.178  Volume: 282
  Hydrophobic surface: 408.894  Hydrophilic surface: 98.731
 
 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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Parent related molecule:


MMs02649905
PUBCHEM-ZINC00280104