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ASINEX-ZINC00817710

 MMsINC code: MMs00179489
Type: Neutral
Formula: C21H23N3O2
SMILES:   Oc1cc(O)c(cc1C1n2nc(cc2-c2c(N1)cccc2)C)C(C)(C)C
InChI:   InChI=1/C21H23N3O2/c1-12-9-17-13-7-5-6-8-16(13)22-20(24(17)23-12)14-10-15(21(2,3)4)19(26)11-18(14)25/h5-11,20,22,25-26H,1-4H3/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -4.99966  SlogP: 4.63512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187266  Sterimol/B1: 2.86218  Sterimol/B2: 3.89683  Sterimol/B3: 5.53258
  Sterimol/B4: 8.14585  Sterimol/L: 14.2478 
 
 Surface and Volume Properties
  Accessible surface: 569.155  Positive charged surface: 371.011  Negative charged surface: 198.144  Volume: 342.75
  Hydrophobic surface: 425.594  Hydrophilic surface: 143.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.