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CHEMDIV-ZINC04649080

 MMsINC code: MMs00939622
Type: Tautomer
Formula: C24H23FN2O2
SMILES:   Fc1ccccc1NC(=O)C1C(C2C(N=C1C)=CCCC2=O)c1ccccc1C
InChI:   InChI=1/C24H23FN2O2/c1-14-8-3-4-9-16(14)22-21(24(29)27-18-11-6-5-10-17(18)25)15(2)26-19-12-7-13-20(28)23(19)22/h3-6,8-12,21-23H,7,13H2,1-2H3,(H,27,29)/t21-,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.458 g/mol  logS: -4.97048  SlogP: 4.81012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190494  Sterimol/B1: 2.54421  Sterimol/B2: 4.60671  Sterimol/B3: 6.65487
  Sterimol/B4: 7.70789  Sterimol/L: 15.4161 
 
 Surface and Volume Properties
  Accessible surface: 617.151  Positive charged surface: 361.752  Negative charged surface: 255.399  Volume: 372.125
  Hydrophobic surface: 557.816  Hydrophilic surface: 59.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00939621
CHEMDIV-ZINC04649080