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NCID-ZINC01682888

 MMsINC code: MMs02316521
Type: Tautomer
Formula: C14H24N2+2
SMILES:   [NH+](CC[NH+]1Cc2c(C1)cccc2)(CC)CC
InChI:   InChI=1/C14H22N2/c1-3-15(4-2)9-10-16-11-13-7-5-6-8-14(13)12-16/h5-8H,3-4,9-12H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.36 g/mol  logS: -1.88226  SlogP: 0.0426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470126  Sterimol/B1: 2.11995  Sterimol/B2: 2.47579  Sterimol/B3: 3.83654
  Sterimol/B4: 5.98106  Sterimol/L: 15.3191 
 
 Surface and Volume Properties
  Accessible surface: 491.671  Positive charged surface: 371.663  Negative charged surface: 120.009  Volume: 257
  Hydrophobic surface: 403.465  Hydrophilic surface: 88.206
 
 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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Parent related molecule:


MMs02316520
NCID-ZINC01682888