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NCID-ZINC01719592

 MMsINC code: MMs02344723
Type: Neutral
Formula: C23H30F3N6+
SMILES:   FC(F)(F)c1ccc(cc1)-c1nc2nc(N)cc(NC(CCC[NH+](CC)CC)C)c2nc1
InChI:   InChI=1/C23H29F3N6/c1-4-32(5-2)12-6-7-15(3)29-18-13-20(27)31-22-21(18)28-14-19(30-22)16-8-10-17(11-9-16)23(24,25)26/h8-11,13-15H,4-7,12H2,1-3H3,(H3,27,29,30,31)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.748 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: 0.0798784  Sterimol/B1: 2.22144  Sterimol/B2: 2.74931  Sterimol/B3: 6.07087
  Sterimol/B4: 9.98462  Sterimol/L: 21.2026 
 
 Surface and Volume Properties
  Accessible surface: 775.462  Positive charged surface: 498.925  Negative charged surface: 272.013  Volume: 430
  Hydrophobic surface: 460.449  Hydrophilic surface: 315.013
 
 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


MMs02344724
NCID-ZINC01719592