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ASINEX-ZINC04847561

 MMsINC code: MMs00377564
Type: Neutral
Formula: C22H32N6O2
SMILES:   O=C1Nc2c(C=C1CN(C(CC)c1nnnn1C(C)(C)C)CCCO)cc(cc2)C
InChI:   InChI=1/C22H32N6O2/c1-6-19(20-24-25-26-28(20)22(3,4)5)27(10-7-11-29)14-17-13-16-12-15(2)8-9-18(16)23-21(17)30/h8-9,12-13,19,29H,6-7,10-11,14H2,1-5H3,(H,23,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.538 g/mol  logS: -3.55074  SlogP: 3.31472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321934  Sterimol/B1: 2.13066  Sterimol/B2: 6.00525  Sterimol/B3: 6.10336
  Sterimol/B4: 7.74475  Sterimol/L: 14.0075 
 
 Surface and Volume Properties
  Accessible surface: 630.208  Positive charged surface: 400.69  Negative charged surface: 197.886  Volume: 404.375
  Hydrophobic surface: 460.216  Hydrophilic surface: 169.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00377565
ASINEX-ZINC04847561