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NIH-ZINC06578074

 MMsINC code: MMs02542427
Type: Ionized
Formula: C24H26FN4O3+
SMILES:   Fc1ccc(cc1)C\1N(CCC[NH+](C)C)C(=O)C(=O)/C/1=C(/O)\c1n2c(nc1C
)C=CC=C2
InChI:   InChI=1/C24H25FN4O3/c1-15-20(28-13-5-4-7-18(28)26-15)22(30)19-21(16-8-10-17(25)11-9-16)29(24(32)23(19)31)14-6-12-27(2)3/h4-5,7-11,13,21,30H,6,12,14H2,1-3H3/p+1/b22-19-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.495 g/mol  logS: -3.93  SlogP: 1.87992  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.22026  Sterimol/B1: 4.87355  Sterimol/B2: 5.18266  Sterimol/B3: 5.95825
  Sterimol/B4: 8.07331  Sterimol/L: 15.4949 
 
 Surface and Volume Properties
  Accessible surface: 696.218  Positive charged surface: 444.97  Negative charged surface: 251.248  Volume: 416.875
  Hydrophobic surface: 516.247  Hydrophilic surface: 179.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02542421
NIH-ZINC06578074