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ASINEX-ZINC04903203

 MMsINC code: MMs00399793
Type: Neutral
Formula: C21H21FN6O
SMILES:   Fc1ccccc1C(n1nnc(c1)C(=O)NCCCc1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C21H21FN6O/c1-14(15-7-2-3-8-16(15)22)28-13-19(26-27-28)21(29)23-12-6-11-20-24-17-9-4-5-10-18(17)25-20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H,23,29)(H,24,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.438 g/mol  logS: -4.20699  SlogP: 3.36087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053974  Sterimol/B1: 2.3691  Sterimol/B2: 3.83339  Sterimol/B3: 4.23774
  Sterimol/B4: 7.07549  Sterimol/L: 21.2197 
 
 Surface and Volume Properties
  Accessible surface: 701.073  Positive charged surface: 409.607  Negative charged surface: 291.465  Volume: 368.625
  Hydrophobic surface: 537.586  Hydrophilic surface: 163.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.