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IFLAB-ZINC02722079

 MMsINC code: MMs02002047
Type: Neutral
Formula: C24H23FN3O+
SMILES:   Fc1ccc(cc1)-c1[nH]c2[n+](ccc(c2)C)c1NC(=O)C(CC)c1ccccc1
InChI:   InChI=1/C24H22FN3O/c1-3-20(17-7-5-4-6-8-17)24(29)27-23-22(18-9-11-19(25)12-10-18)26-21-15-16(2)13-14-28(21)23/h4-15,20H,3H2,1-2H3,(H,27,29)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.466 g/mol  logS: -7.80669  SlogP: 5.00022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154961  Sterimol/B1: 2.55509  Sterimol/B2: 5.42618  Sterimol/B3: 6.58055
  Sterimol/B4: 9.31743  Sterimol/L: 15.2355 
 
 Surface and Volume Properties
  Accessible surface: 665.034  Positive charged surface: 395.052  Negative charged surface: 269.982  Volume: 380
  Hydrophobic surface: 582.847  Hydrophilic surface: 82.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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: 1
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Ions/Tautomers related molecules: no related molecules available.