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PUBCHEM-ZINC05932814

 MMsINC code: MMs03450756
Type: Neutral
Formula: C20H22FN3O3
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CC(C2CC2)C(N)C1
InChI:   InChI=1/C20H22FN3O3/c21-15-5-12-17(24(11-3-4-11)8-14(19(12)25)20(26)27)6-18(15)23-7-13(10-1-2-10)16(22)9-23/h5-6,8,10-11,13,16H,1-4,7,9,22H2,(H,26,27)/t13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.412 g/mol  logS: -3.99095  SlogP: 2.1328  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103488  Sterimol/B1: 2.60178  Sterimol/B2: 3.80252  Sterimol/B3: 4.52318
  Sterimol/B4: 8.46668  Sterimol/L: 16.633 
 
 Surface and Volume Properties
  Accessible surface: 616.024  Positive charged surface: 394.666  Negative charged surface: 221.359  Volume: 341.375
  Hydrophobic surface: 341.489  Hydrophilic surface: 274.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.