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AURORAFEINCHEMIE-ZINC01635145

 MMsINC code: MMs00448677
Type: Neutral
Formula: C14H30N2+2
SMILES:   [NH2+](CC)C1CC(CC=C1C)C([NH2+]CC)(C)C
InChI:   InChI=1/C14H28N2/c1-6-15-13-10-12(9-8-11(13)3)14(4,5)16-7-2/h8,12-13,15-16H,6-7,9-10H2,1-5H3/p+2/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.408 g/mol  logS: -1.21611  SlogP: 0.6565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144054  Sterimol/B1: 2.36919  Sterimol/B2: 2.97857  Sterimol/B3: 5.27598
  Sterimol/B4: 7.08162  Sterimol/L: 14.4788 
 
 Surface and Volume Properties
  Accessible surface: 502.548  Positive charged surface: 389.808  Negative charged surface: 112.74  Volume: 274.5
  Hydrophobic surface: 380.608  Hydrophilic surface: 121.94
 
 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


MMs00448678
AURORAFEINCHEMIE-ZINC01635145