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ALFAAESAR-ZINC05224124

MMsINC code: MMs00025294

Type: Neutral
Formula: C34H34N4O4
SMILES:   OC(=O)CCC=1C2=NC(=Cc3[nH]c(C=C4N=C(C=c5[nH]c(=C2)c(C)c5C=C)C
(C)=C4C=C)c(C)c3CCC(O)=O)C=1C
InChI:   InChI=1/C34H34N4O4/c1-7-21-17(3)25-13-29-22(8-2)18(4)26(36-29)15-31-24(10-12-34(41)42)20(6)28(38-31)16-32-23(9-11-33(39)40)19(5)27(37-32)14-30(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-15-,27-14-,28-16-,29-13-,30-14-,31-15-,32-16-

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Potential Energy
Epot(MMFF94)=112.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.67 g/mol  logS: -6.16995  SlogP: 5.16941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446216  Sterimol/B1: 2.73064  Sterimol/B2: 3.88936  Sterimol/B3: 4.10426
  Sterimol/B4: 13.1497  Sterimol/L: 18.2521 
 
 Surface and Volume Properties
  Accessible surface: 857.51  Positive charged surface: 483.792  Negative charged surface: 369.544  Volume: 550.625
  Hydrophobic surface: 580.23  Hydrophilic surface: 277.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs00025295
ALFAAESAR-ZINC05224124