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NCID-ZINC01714729

 MMsINC code: MMs02340821
Type: Neutral
Formula: C23H30F3N6+
SMILES:   FC(F)(F)c1ccccc1-c1nc2nc(N)cc(NC(CCC[NH+](CC)CC)C)c2nc1
InChI:   InChI=1/C23H29F3N6/c1-4-32(5-2)12-8-9-15(3)29-18-13-20(27)31-22-21(18)28-14-19(30-22)16-10-6-7-11-17(16)23(24,25)26/h6-7,10-11,13-15H,4-5,8-9,12H2,1-3H3,(H3,27,29,30,31)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.529 g/mol  logS: -5.67456  SlogP: 4.1096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119453  Sterimol/B1: 2.56749  Sterimol/B2: 5.38779  Sterimol/B3: 6.538
  Sterimol/B4: 6.64283  Sterimol/L: 18.4589 
 
 Surface and Volume Properties
  Accessible surface: 754.734  Positive charged surface: 497.869  Negative charged surface: 253.123  Volume: 428.625
  Hydrophobic surface: 468.449  Hydrophilic surface: 286.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs02340822
NCID-ZINC01714729