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CHEMBRIDGE-ZINC00757699

 MMsINC code: MMs00644117
Type: Tautomer
Formula: C18H30N2+2
SMILES:   [NH+]1(CC[NH+](CC1)CC)C1CCC(CC1)c1ccccc1
InChI:   InChI=1/C18H28N2/c1-2-19-12-14-20(15-13-19)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-7,17-18H,2,8-15H2,1H3/p+2/t17-,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.452 g/mol  logS: -2.78689  SlogP: 0.5161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559258  Sterimol/B1: 2.82291  Sterimol/B2: 3.04176  Sterimol/B3: 4.45991
  Sterimol/B4: 5.08855  Sterimol/L: 18.7147 
 
 Surface and Volume Properties
  Accessible surface: 557.524  Positive charged surface: 438.686  Negative charged surface: 118.838  Volume: 312.875
  Hydrophobic surface: 493.997  Hydrophilic surface: 63.527
 
 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:


MMs00644116
CHEMBRIDGE-ZINC00757699