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PUBCHEM-ZINC05929813

 MMsINC code: MMs03448701
Type: Neutral
Formula: C19H21F2N3O3
SMILES:   Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(CC1)(CN)C)C1CC1
InChI:   InChI=1/C19H21F2N3O3/c1-19(8-22)4-5-23(9-19)16-13(20)6-11-15(14(16)21)24(10-2-3-10)7-12(17(11)25)18(26)27/h6-7,10H,2-5,8-9,22H2,1H3,(H,26,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.391 g/mol  logS: -3.43386  SlogP: 2.2735  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.050962  Sterimol/B1: 2.6678  Sterimol/B2: 3.7962  Sterimol/B3: 4.61372
  Sterimol/B4: 6.64847  Sterimol/L: 16.9211 
 
 Surface and Volume Properties
  Accessible surface: 585.777  Positive charged surface: 391.119  Negative charged surface: 194.658  Volume: 332.375
  Hydrophobic surface: 336.932  Hydrophilic surface: 248.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.