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VITASM-ZINC04735492

 MMsINC code: MMs03962052
Type: Neutral
Formula: C24H18FN3O2
SMILES:   Fc1ccc(NC(=O)CN2C(c3c(cccc3)C2=O)c2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C24H18FN3O2/c25-15-9-11-16(12-10-15)27-22(29)14-28-23(18-6-1-2-7-19(18)24(28)30)20-13-26-21-8-4-3-5-17(20)21/h1-13,23,26H,14H2,(H,27,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.425 g/mol  logS: -5.89663  SlogP: 4.5864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163519  Sterimol/B1: 2.74568  Sterimol/B2: 3.04211  Sterimol/B3: 6.05255
  Sterimol/B4: 9.67675  Sterimol/L: 15.7203 
 
 Surface and Volume Properties
  Accessible surface: 652.463  Positive charged surface: 342.083  Negative charged surface: 307.046  Volume: 368.875
  Hydrophobic surface: 538.195  Hydrophilic surface: 114.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.