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CHEMSTAR-ZINC04119294

 MMsINC code: MMs01106329
Type: Neutral
Formula: C27H28N6O2
SMILES:   O1CCN(CC1)c1nc(nc(N\N=C\c2c3c(cc4c2cccc4)cccc3)c1)N1CCOCC1
InChI:   InChI=1/C27H28N6O2/c1-3-7-22-20(5-1)17-21-6-2-4-8-23(21)24(22)19-28-31-25-18-26(32-9-13-34-14-10-32)30-27(29-25)33-11-15-35-16-12-33/h1-8,17-19H,9-16H2,(H,29,30,31)/b28-19+

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Potential Energy
Epot(MMFF94)=223.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.561 g/mol  logS: -7.32757  SlogP: 3.9022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199761  Sterimol/B1: 2.96267  Sterimol/B2: 3.28118  Sterimol/B3: 3.41328
  Sterimol/B4: 9.48028  Sterimol/L: 19.2787 
 
 Surface and Volume Properties
  Accessible surface: 729.16  Positive charged surface: 506.974  Negative charged surface: 200.043  Volume: 448.75
  Hydrophobic surface: 615.286  Hydrophilic surface: 113.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.