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IBS-ZINC02108897

 MMsINC code: MMs01787068
Type: Neutral
Formula: C24H24FN3O3
SMILES:   Fc1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(CCc2ccc(OC)cc2)C1=O)C
InChI:   InChI=1/C24H24FN3O3/c1-24-22-18(19-13-16(25)5-8-20(19)26-22)10-12-28(24)21(29)14-27(23(24)30)11-9-15-3-6-17(31-2)7-4-15/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)=139.711 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: 0.0778914  Sterimol/B1: 2.15853  Sterimol/B2: 4.25791  Sterimol/B3: 5.92893
  Sterimol/B4: 8.26689  Sterimol/L: 18.3042 
 
 Surface and Volume Properties
  Accessible surface: 670.788  Positive charged surface: 428.777  Negative charged surface: 236.334  Volume: 390.875
  Hydrophobic surface: 579.879  Hydrophilic surface: 90.909
 
 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.