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IBS-ZINC02118903

 MMsINC code: MMs01789609
Type: Ionized
Formula: C25H26FN4O2+
SMILES:   Fc1ccc(cc1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCC[NH+]1CCOCC1
InChI:   InChI=1/C25H25FN4O2/c26-18-8-6-17(7-9-18)23-24-20(19-4-1-2-5-21(19)28-24)16-22(29-23)25(31)27-10-3-11-30-12-14-32-15-13-30/h1-2,4-9,16,28H,3,10-15H2,(H,27,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.507 g/mol  logS: -5.61928  SlogP: 2.5572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464554  Sterimol/B1: 2.48598  Sterimol/B2: 3.95512  Sterimol/B3: 4.61669
  Sterimol/B4: 10.5451  Sterimol/L: 20.8173 
 
 Surface and Volume Properties
  Accessible surface: 737.295  Positive charged surface: 486.868  Negative charged surface: 238.12  Volume: 416.375
  Hydrophobic surface: 626.897  Hydrophilic surface: 110.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01789608
IBS-ZINC02118903