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NCID-ZINC01605769

 MMsINC code: MMs02257948
Type: Neutral
Formula: C23H22F2N4O3
SMILES:   Fc1cc2c([nH]cc2CC(N)C(=O)NC(Cc2c3cc(F)ccc3[nH]c2)C(OC)=O)cc1
InChI:   InChI=1/C23H22F2N4O3/c1-32-23(31)21(7-13-11-28-20-5-3-15(25)9-17(13)20)29-22(30)18(26)6-12-10-27-19-4-2-14(24)8-16(12)19/h2-5,8-11,18,21,27-28H,6-7,26H2,1H3,(H,29,30)/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.45 g/mol  logS: -4.69114  SlogP: 2.69764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124756  Sterimol/B1: 1.99875  Sterimol/B2: 4.49029  Sterimol/B3: 4.53501
  Sterimol/B4: 11.2241  Sterimol/L: 16.7435 
 
 Surface and Volume Properties
  Accessible surface: 697.544  Positive charged surface: 405.661  Negative charged surface: 284.371  Volume: 395.125
  Hydrophobic surface: 517.625  Hydrophilic surface: 179.919
 
 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


MMs02257949
NCID-ZINC01605769