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ASINEX-ZINC01406347

 MMsINC code: MMs00253501
Type: Neutral
Formula: C22H27N7O2
SMILES:   O(C)c1cc(N2CCN(CC2)Cc2nc(nc(n2)N)Nc2ccc(OC)cc2)ccc1
InChI:   InChI=1/C22H27N7O2/c1-30-18-8-6-16(7-9-18)24-22-26-20(25-21(23)27-22)15-28-10-12-29(13-11-28)17-4-3-5-19(14-17)31-2/h3-9,14H,10-13,15H2,1-2H3,(H3,23,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.505 g/mol  logS: -4.6695  SlogP: 2.8032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746078  Sterimol/B1: 3.57452  Sterimol/B2: 4.7762  Sterimol/B3: 5.04468
  Sterimol/B4: 6.91974  Sterimol/L: 22.1755 
 
 Surface and Volume Properties
  Accessible surface: 730.012  Positive charged surface: 563.629  Negative charged surface: 166.384  Volume: 403
  Hydrophobic surface: 555.572  Hydrophilic surface: 174.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00253502
ASINEX-ZINC01406347