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ENAMINE-ZINC03329587

 MMsINC code: MMs01375772
Type: Neutral
Formula: C21H18FN5O3
SMILES:   Fc1ccc(-n2ncc3c2N=CN(CC(=O)c2[nH]c(C)c(C(=O)C)c2C)C3=O)cc1
InChI:   InChI=1/C21H18FN5O3/c1-11-18(13(3)28)12(2)25-19(11)17(29)9-26-10-23-20-16(21(26)30)8-24-27(20)15-6-4-14(22)5-7-15/h4-8,10,25H,9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.405 g/mol  logS: -4.22341  SlogP: 3.15744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598477  Sterimol/B1: 2.42621  Sterimol/B2: 3.20782  Sterimol/B3: 5.32848
  Sterimol/B4: 6.11554  Sterimol/L: 20.2299 
 
 Surface and Volume Properties
  Accessible surface: 663.453  Positive charged surface: 371.244  Negative charged surface: 292.209  Volume: 363.5
  Hydrophobic surface: 509.22  Hydrophilic surface: 154.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.