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NCID-ZINC01605773

 MMsINC code: MMs02257956
Type: Neutral
Formula: C23H23FN4O3
SMILES:   Fc1cc2c([nH]cc2CC(NC(=O)C(N)Cc2c3c([nH]c2)cccc3)C(OC)=O)cc1
InChI:   InChI=1/C23H23FN4O3/c1-31-23(30)21(9-14-12-27-20-7-6-15(24)10-17(14)20)28-22(29)18(25)8-13-11-26-19-5-3-2-4-16(13)19/h2-7,10-12,18,21,26-27H,8-9,25H2,1H3,(H,28,29)/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.46 g/mol  logS: -4.39616  SlogP: 2.55854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124584  Sterimol/B1: 2.00505  Sterimol/B2: 4.32459  Sterimol/B3: 4.42709
  Sterimol/B4: 11.2249  Sterimol/L: 16.7371 
 
 Surface and Volume Properties
  Accessible surface: 694.522  Positive charged surface: 427.78  Negative charged surface: 257.917  Volume: 394.5
  Hydrophobic surface: 513.418  Hydrophilic surface: 181.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02257957
NCID-ZINC01605773