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PUBCHEM-ZINC03581444

 MMsINC code: MMs03017048
Type: Ionized
Formula: C21H24F2N5O2+
SMILES:   Fc1cccc(F)c1Nc1ncnc(Nc2ccc(OCC(O)C[NH+](C)C)cc2)c1
InChI:   InChI=1/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.452 g/mol  logS: -4.4622  SlogP: 2.1262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154523  Sterimol/B1: 2.48048  Sterimol/B2: 3.28253  Sterimol/B3: 3.85286
  Sterimol/B4: 6.55391  Sterimol/L: 23.5115 
 
 Surface and Volume Properties
  Accessible surface: 723.825  Positive charged surface: 510.559  Negative charged surface: 213.266  Volume: 388.125
  Hydrophobic surface: 533.789  Hydrophilic surface: 190.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03017047
PUBCHEM-ZINC03581444