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PUBCHEM-ZINC05843479

 MMsINC code: MMs03412118
Type: Neutral
Formula: C21H25F2N3O3
SMILES:   Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(CC1)CNCC)C1(CC1)C
InChI:   InChI=1/C21H25F2N3O3/c1-3-24-9-12-4-7-25(10-12)18-15(22)8-13-17(16(18)23)26(21(2)5-6-21)11-14(19(13)27)20(28)29/h8,11-12,24H,3-7,9-10H2,1-2H3,(H,28,29)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.445 g/mol  logS: -3.96209  SlogP: 2.9243  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0523649  Sterimol/B1: 3.43455  Sterimol/B2: 4.19514  Sterimol/B3: 5.01014
  Sterimol/B4: 5.47437  Sterimol/L: 19.5785 
 
 Surface and Volume Properties
  Accessible surface: 661.234  Positive charged surface: 464.981  Negative charged surface: 196.254  Volume: 369.25
  Hydrophobic surface: 448.021  Hydrophilic surface: 213.213
 
 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.