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CHEMDIV-ZINC04733173

 MMsINC code: MMs00945672
Type: Neutral
Formula: C24H21ClFN3O4
SMILES:   Clc1cc(NC(=O)C2c3c(cc(OC)c(OC)c3)C(=O)N(C)C2c2cccnc2)ccc1F
InChI:   InChI=1/C24H21ClFN3O4/c1-29-22(13-5-4-8-27-12-13)21(23(30)28-14-6-7-18(26)17(25)9-14)15-10-19(32-2)20(33-3)11-16(15)24(29)31/h4-12,21-22H,1-3H3,(H,28,30)/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.9 g/mol  logS: -5.11967  SlogP: 4.536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336524  Sterimol/B1: 2.23482  Sterimol/B2: 2.59359  Sterimol/B3: 7.03848
  Sterimol/B4: 9.51869  Sterimol/L: 16.2809 
 
 Surface and Volume Properties
  Accessible surface: 705.719  Positive charged surface: 452.974  Negative charged surface: 252.745  Volume: 408.875
  Hydrophobic surface: 628.742  Hydrophilic surface: 76.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.