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PUBCHEM-ZINC05138426

 MMsINC code: MMs03210426
Type: Neutral
Formula: C24H24FN3O3
SMILES:   Fc1ccc(cc1)-c1n(nc(C(C)C)c1\C=C\C1OC(=O)CC(O)C1)-c1ncccc1
InChI:   InChI=1/C24H24FN3O3/c1-15(2)23-20(11-10-19-13-18(29)14-22(30)31-19)24(16-6-8-17(25)9-7-16)28(27-23)21-5-3-4-12-26-21/h3-12,15,18-19,29H,13-14H2,1-2H3/b11-10+/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.472 g/mol  logS: -4.91654  SlogP: 4.2765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973429  Sterimol/B1: 2.40898  Sterimol/B2: 2.69135  Sterimol/B3: 5.43352
  Sterimol/B4: 11.4135  Sterimol/L: 17.2193 
 
 Surface and Volume Properties
  Accessible surface: 685.914  Positive charged surface: 432.723  Negative charged surface: 253.192  Volume: 397.625
  Hydrophobic surface: 522.826  Hydrophilic surface: 163.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.