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CHEMBRIDGE-ZINC02498251

 MMsINC code: MMs00711701
Type: Tautomer
Formula: C17H33FN3+3
SMILES:   Fc1ccc(cc1)C[NH+](CCC[NH+](C)C)CCC[NH+](C)C
InChI:   InChI=1/C17H30FN3/c1-19(2)11-5-13-21(14-6-12-20(3)4)15-16-7-9-17(18)10-8-16/h7-10H,5-6,11-15H2,1-4H3/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.47 g/mol  logS: -1.67746  SlogP: -1.4538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11502  Sterimol/B1: 3.56941  Sterimol/B2: 4.22114  Sterimol/B3: 4.85275
  Sterimol/B4: 7.84255  Sterimol/L: 15.4406 
 
 Surface and Volume Properties
  Accessible surface: 632.118  Positive charged surface: 532.937  Negative charged surface: 99.1816  Volume: 339.625
  Hydrophobic surface: 503.337  Hydrophilic surface: 128.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs00711700
CHEMBRIDGE-ZINC02498251