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ASINEX-ZINC04386513

 MMsINC code: MMs00331165
Type: Neutral
Formula: C21H22FN5O3
SMILES:   Fc1ccccc1CN1C(=O)c2n3C=C(N(c3nc2N(C)C1=O)CC1OCCC1)C
InChI:   InChI=1/C21H22FN5O3/c1-13-10-26-17-18(23-20(26)25(13)12-15-7-5-9-30-15)24(2)21(29)27(19(17)28)11-14-6-3-4-8-16(14)22/h3-4,6,8,10,15H,5,7,9,11-12H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.437 g/mol  logS: -4.4697  SlogP: 3.3181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132599  Sterimol/B1: 2.42737  Sterimol/B2: 3.84583  Sterimol/B3: 5.31041
  Sterimol/B4: 8.48555  Sterimol/L: 16.1313 
 
 Surface and Volume Properties
  Accessible surface: 659.848  Positive charged surface: 461.293  Negative charged surface: 198.555  Volume: 376.5
  Hydrophobic surface: 564.369  Hydrophilic surface: 95.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.