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CHEMBRIDGE-ZINC04134144

 MMsINC code: MMs00762749
Type: Tautomer
Formula: C18H29FN2+2
SMILES:   Fc1cc(ccc1)C[NH+]1CC[NH+](CC1)C1CC(CCC1)C
InChI:   InChI=1/C18H27FN2/c1-15-4-2-7-18(12-15)21-10-8-20(9-11-21)14-16-5-3-6-17(19)13-16/h3,5-6,13,15,18H,2,4,7-12,14H2,1H3/p+2/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.442 g/mol  logS: -3.53562  SlogP: 0.9542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699215  Sterimol/B1: 2.33335  Sterimol/B2: 3.46559  Sterimol/B3: 4.50612
  Sterimol/B4: 7.04909  Sterimol/L: 16.2672 
 
 Surface and Volume Properties
  Accessible surface: 566.875  Positive charged surface: 430.945  Negative charged surface: 135.93  Volume: 317
  Hydrophobic surface: 510.578  Hydrophilic surface: 56.297
 
 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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Parent related molecule:


MMs00762748
CHEMBRIDGE-ZINC04134144