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PUBCHEM-ZINC04720324

 MMsINC code: MMs03162991
Type: Neutral
Formula: C22H21FN4O2
SMILES:   Fc1ccc(cc1)C=1NC(=O)C2=C(N=1)CCN(C2)C(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C22H21FN4O2/c1-13-4-3-5-14(2)19(13)25-22(29)27-11-10-18-17(12-27)21(28)26-20(24-18)15-6-8-16(23)9-7-15/h3-9H,10-12H2,1-2H3,(H,25,29)(H,24,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.434 g/mol  logS: -5.12123  SlogP: 3.51084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641622  Sterimol/B1: 2.97812  Sterimol/B2: 3.74588  Sterimol/B3: 4.53136
  Sterimol/B4: 6.61388  Sterimol/L: 19.5433 
 
 Surface and Volume Properties
  Accessible surface: 642.176  Positive charged surface: 383.239  Negative charged surface: 258.937  Volume: 362.625
  Hydrophobic surface: 546.111  Hydrophilic surface: 96.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.