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PUBCHEM-ZINC05930967

 MMsINC code: MMs03449540
Type: Neutral
Formula: C23H24FN3O3
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)c2ccc(cc2)C)cc1N1CC(NC(C1)C)C
InChI:   InChI=1/C23H24FN3O3/c1-13-4-6-16(7-5-13)27-12-18(23(29)30)22(28)17-8-19(24)21(9-20(17)27)26-10-14(2)25-15(3)11-26/h4-9,12,14-15,25H,10-11H2,1-3H3,(H,29,30)/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.461 g/mol  logS: -5.13441  SlogP: 3.62362  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170458  Sterimol/B1: 2.04184  Sterimol/B2: 4.75881  Sterimol/B3: 4.89715
  Sterimol/B4: 11.1397  Sterimol/L: 15.8335 
 
 Surface and Volume Properties
  Accessible surface: 670.517  Positive charged surface: 430.658  Negative charged surface: 239.86  Volume: 384.875
  Hydrophobic surface: 476.008  Hydrophilic surface: 194.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.