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PUBCHEM-ZINC05850649

 MMsINC code: MMs03416541
Type: Neutral
Formula: C21H23F2N3O3
SMILES:   Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC2C(N(CCC2)C)C1)C1CC1
InChI:   InChI=1/C21H23F2N3O3/c1-24-6-2-3-11-8-25(10-16(11)24)19-15(22)7-13-18(17(19)23)26(12-4-5-12)9-14(20(13)27)21(28)29/h7,9,11-12,16H,2-6,8,10H2,1H3,(H,28,29)/t11-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.429 g/mol  logS: -3.78923  SlogP: 2.6288  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0849648  Sterimol/B1: 2.04299  Sterimol/B2: 3.60908  Sterimol/B3: 6.12066
  Sterimol/B4: 6.89502  Sterimol/L: 16.5526 
 
 Surface and Volume Properties
  Accessible surface: 610.814  Positive charged surface: 435.032  Negative charged surface: 175.782  Volume: 358
  Hydrophobic surface: 426.35  Hydrophilic surface: 184.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.