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ANALYTICONDISCOVERY-ZINC08300758

 MMsINC code: MMs00041980
Type: Tautomer
Formula: C18H25F3N2+2
SMILES:   FC(F)(F)c1ccc(cc1)C[NH2+]CC1[NH+]2CC(C(C1)CC2)C=C
InChI:   InChI=1/C18H23F3N2/c1-2-14-12-23-8-7-15(14)9-17(23)11-22-10-13-3-5-16(6-4-13)18(19,20)21/h2-6,14-15,17,22H,1,7-12H2/p+2/t14-,15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.406 g/mol  logS: -3.37475  SlogP: 1.826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106142  Sterimol/B1: 2.42862  Sterimol/B2: 3.38325  Sterimol/B3: 4.4806
  Sterimol/B4: 6.94731  Sterimol/L: 16.7049 
 
 Surface and Volume Properties
  Accessible surface: 585.906  Positive charged surface: 365.495  Negative charged surface: 220.411  Volume: 320.5
  Hydrophobic surface: 392.991  Hydrophilic surface: 192.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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:


MMs00041979
ANALYTICONDISCOVERY-ZINC08300758