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IBS-ZINC02100781

 MMsINC code: MMs01784982
Type: Neutral
Formula: C24H24FN3O3
SMILES:   Fc1ccccc1CCN1CC(=O)N2CCc3c([nH]c4c3cc(OC)cc4)C2(C)C1=O
InChI:   InChI=1/C24H24FN3O3/c1-24-22-17(18-13-16(31-2)7-8-20(18)26-22)10-12-28(24)21(29)14-27(23(24)30)11-9-15-5-3-4-6-19(15)25/h3-8,13,26H,9-12,14H2,1-2H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.472 g/mol  logS: -4.76907  SlogP: 3.31184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940185  Sterimol/B1: 2.26778  Sterimol/B2: 3.43735  Sterimol/B3: 5.87076
  Sterimol/B4: 7.93055  Sterimol/L: 18.4485 
 
 Surface and Volume Properties
  Accessible surface: 667.188  Positive charged surface: 431.926  Negative charged surface: 229.586  Volume: 391.625
  Hydrophobic surface: 577.305  Hydrophilic surface: 89.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.