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ANALYTICONDISCOVERY-ZINC04235987

 MMsINC code: MMs00031743
Type: Neutral
Formula: C26H22FN3O4
SMILES:   Fc1ccccc1-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)C(O)c3ccccc3)C2=O)cc1
InChI:   InChI=1/C26H22FN3O4/c27-20-9-5-4-8-18(20)17-10-11-21-19(14-17)25(33)30-13-12-29(15-22(30)24(32)28-21)26(34)23(31)16-6-2-1-3-7-16/h1-11,14,22-23,31H,12-13,15H2,(H,28,32)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.477 g/mol  logS: -6.27809  SlogP: 2.9269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581206  Sterimol/B1: 3.20638  Sterimol/B2: 4.94424  Sterimol/B3: 5.19845
  Sterimol/B4: 5.54415  Sterimol/L: 20.6379 
 
 Surface and Volume Properties
  Accessible surface: 696.244  Positive charged surface: 390.857  Negative charged surface: 301.303  Volume: 411.375
  Hydrophobic surface: 534.802  Hydrophilic surface: 161.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.