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ASINEX-ZINC04851814

 MMsINC code: MMs00382219
Type: Ionized
Formula: C23H26FN2O3+
SMILES:   Fc1ccccc1C\1N(CC[NH+](CC)CC)C(=O)C(=O)/C/1=C(/O)\c1ccccc1
InChI:   InChI=1/C23H25FN2O3/c1-3-25(4-2)14-15-26-20(17-12-8-9-13-18(17)24)19(22(28)23(26)29)21(27)16-10-6-5-7-11-16/h5-13,20,27H,3-4,14-15H2,1-2H3/p+1/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.47 g/mol  logS: -4.6855  SlogP: 2.2676  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134269  Sterimol/B1: 3.1833  Sterimol/B2: 4.53368  Sterimol/B3: 4.83447
  Sterimol/B4: 8.0172  Sterimol/L: 15.6121 
 
 Surface and Volume Properties
  Accessible surface: 635.738  Positive charged surface: 408.211  Negative charged surface: 227.527  Volume: 392.125
  Hydrophobic surface: 463.386  Hydrophilic surface: 172.352
 
 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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Parent related molecule:


MMs00382213
ASINEX-ZINC04851814