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CHEMBRIDGE-ZINC04989344

 MMsINC code: MMs00821504
Type: Tautomer
Formula: C16H30N2+2
SMILES:   [NH+](CC[NH+](Cc1ccc(cc1)CC)C)(CC)CC
InChI:   InChI=1/C16H28N2/c1-5-15-8-10-16(11-9-15)14-17(4)12-13-18(6-2)7-3/h8-11H,5-7,12-14H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.43 g/mol  logS: -2.749  SlogP: 0.45477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502323  Sterimol/B1: 3.44262  Sterimol/B2: 3.55136  Sterimol/B3: 4.01276
  Sterimol/B4: 4.86335  Sterimol/L: 17.4988 
 
 Surface and Volume Properties
  Accessible surface: 572.702  Positive charged surface: 447.245  Negative charged surface: 125.457  Volume: 304.625
  Hydrophobic surface: 462.914  Hydrophilic surface: 109.788
 
 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:


MMs00821503
CHEMBRIDGE-ZINC04989344