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NCID-ZINC01568068

 MMsINC code: MMs02229025
Type: Ionized
Formula: C18H19F6N2O+
SMILES:   FC(F)(F)c1c2nc(cc(c2ccc1)C(O)CC1[NH2+]CCCC1)C(F)(F)F
InChI:   InChI=1/C18H18F6N2O/c19-17(20,21)13-6-3-5-11-12(9-15(18(22,23)24)26-16(11)13)14(27)8-10-4-1-2-7-25-10/h3,5-6,9-10,14,25,27H,1-2,4,7-8H2/p+1/t10-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.351 g/mol  logS: -4.70893  SlogP: 4.5303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708389  Sterimol/B1: 2.43187  Sterimol/B2: 3.0245  Sterimol/B3: 3.83514
  Sterimol/B4: 8.66142  Sterimol/L: 15.4193 
 
 Surface and Volume Properties
  Accessible surface: 578.565  Positive charged surface: 282.928  Negative charged surface: 290.914  Volume: 321
  Hydrophobic surface: 316.336  Hydrophilic surface: 262.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs02229024
NCID-ZINC01568068