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IBS-ZINC04933860

 MMsINC code: MMs01907743
Type: Neutral
Formula: C26H22FN3O
SMILES:   Fc1ccc(cc1)-c1n[nH]c2c1C(N(C2=O)c1ccccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C26H22FN3O/c1-16(2)17-8-10-19(11-9-17)25-22-23(18-12-14-20(27)15-13-18)28-29-24(22)26(31)30(25)21-6-4-3-5-7-21/h3-16,25H,1-2H3,(H,28,29)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.48 g/mol  logS: -7.92266  SlogP: 6.1845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181974  Sterimol/B1: 2.60315  Sterimol/B2: 2.64929  Sterimol/B3: 5.72996
  Sterimol/B4: 10.0751  Sterimol/L: 15.7864 
 
 Surface and Volume Properties
  Accessible surface: 649.321  Positive charged surface: 365.108  Negative charged surface: 284.213  Volume: 394.25
  Hydrophobic surface: 504.03  Hydrophilic surface: 145.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.