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PUBCHEM-ZINC03826954

 MMsINC code: MMs03077341
Type: Neutral
Formula: C20H24FN3O4
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)c(OC)c1N1CC(NCC1)CC
InChI:   InChI=1/C20H24FN3O4/c1-3-11-9-23(7-6-22-11)17-15(21)8-13-16(19(17)28-2)24(12-4-5-12)10-14(18(13)25)20(26)27/h8,10-12,22H,3-7,9H2,1-2H3,(H,26,27)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.427 g/mol  logS: -3.31395  SlogP: 2.1561  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0915648  Sterimol/B1: 2.59339  Sterimol/B2: 4.99142  Sterimol/B3: 5.51343
  Sterimol/B4: 5.80354  Sterimol/L: 17.0237 
 
 Surface and Volume Properties
  Accessible surface: 616.333  Positive charged surface: 431.894  Negative charged surface: 184.439  Volume: 356
  Hydrophobic surface: 397.343  Hydrophilic surface: 218.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.