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PUBCHEM-ZINC05791236

 MMsINC code: MMs03387333
Type: Neutral
Formula: C18H23FN5O3+
SMILES:   Fc1ccc(cc1)CN1C(=O)c2[n+](C)c([nH]c2N(C)C1=O)NC(CC)CO
InChI:   InChI=1/C18H22FN5O3/c1-4-13(10-25)20-17-21-15-14(22(17)2)16(26)24(18(27)23(15)3)9-11-5-7-12(19)8-6-11/h5-8,13,25H,4,9-10H2,1-3H3,(H,20,21,26)/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.412 g/mol  logS: -3.45146  SlogP: 1.9989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861775  Sterimol/B1: 2.96525  Sterimol/B2: 3.6528  Sterimol/B3: 5.01213
  Sterimol/B4: 6.35993  Sterimol/L: 16.4642 
 
 Surface and Volume Properties
  Accessible surface: 610.845  Positive charged surface: 448.575  Negative charged surface: 162.27  Volume: 346.125
  Hydrophobic surface: 448.131  Hydrophilic surface: 162.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.