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PUBCHEM-ZINC06174442

 MMsINC code: MMs03580526
Type: Neutral
Formula: C17H21FN5O4+
SMILES:   Fc1ccc(cc1)C[n+]1c2c([nH]c1NCC(O)CO)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C17H20FN5O4/c1-21-14-13(15(26)22(2)17(21)27)23(8-10-3-5-11(18)6-4-10)16(20-14)19-7-12(25)9-24/h3-6,12,24-25H,7-9H2,1-2H3,(H,19,20,26)/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.384 g/mol  logS: -2.71994  SlogP: 0.1629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963662  Sterimol/B1: 2.2488  Sterimol/B2: 2.56599  Sterimol/B3: 4.89005
  Sterimol/B4: 10.8881  Sterimol/L: 16.1454 
 
 Surface and Volume Properties
  Accessible surface: 610.898  Positive charged surface: 440.014  Negative charged surface: 170.883  Volume: 334.75
  Hydrophobic surface: 415.819  Hydrophilic surface: 195.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 4
  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: no related molecules available.