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PUBCHEM-ZINC03791533

 MMsINC code: MMs03076274
Type: Neutral
Formula: C20H22FN3O4
SMILES:   Fc1cc2c3N(C=C(C(O)=O)C2=O)C(COc3c1N1CC2(CCC2)C(N)C1)C
InChI:   InChI=1/C20H22FN3O4/c1-10-8-28-18-15-11(17(25)12(19(26)27)6-24(10)15)5-13(21)16(18)23-7-14(22)20(9-23)3-2-4-20/h5-6,10,14H,2-4,7-9,22H2,1H3,(H,26,27)/t10-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.411 g/mol  logS: -3.65155  SlogP: 1.8954  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0965625  Sterimol/B1: 2.56021  Sterimol/B2: 2.90093  Sterimol/B3: 5.49535
  Sterimol/B4: 7.68452  Sterimol/L: 16.5274 
 
 Surface and Volume Properties
  Accessible surface: 601.365  Positive charged surface: 323.148  Negative charged surface: 147.483  Volume: 345
  Hydrophobic surface: 388.009  Hydrophilic surface: 213.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.