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ASINEX-ZINC00922670

 MMsINC code: MMs00221971
Type: Neutral
Formula: C30H26N6O3
SMILES:   O=C(C)c1cc(N(C(C(=O)NCc2ccccc2)c2ncccc2)C(=O)Cn2nnc3c2cccc3)
ccc1
InChI:   InChI=1/C30H26N6O3/c1-21(37)23-12-9-13-24(18-23)36(28(38)20-35-27-16-6-5-14-25(27)33-34-35)29(26-15-7-8-17-31-26)30(39)32-19-22-10-3-2-4-11-22/h2-18,29H,19-20H2,1H3,(H,32,39)/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=243.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.577 g/mol  logS: -5.85653  SlogP: 4.7481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165351  Sterimol/B1: 2.16297  Sterimol/B2: 2.42078  Sterimol/B3: 6.79163
  Sterimol/B4: 11.5605  Sterimol/L: 17.4342 
 
 Surface and Volume Properties
  Accessible surface: 813.979  Positive charged surface: 447.889  Negative charged surface: 366.09  Volume: 486.25
  Hydrophobic surface: 668.087  Hydrophilic surface: 145.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.