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ASINEX-ZINC00931147

 MMsINC code: MMs00224715
Type: Neutral
Formula: C29H26N4O5
SMILES:   O1c2cc(ccc2OC1)CN(C(C(=O)NCc1ccccc1)c1ccc(OC)cc1)C(=O)c1nccn
c1
InChI:   InChI=1/C29H26N4O5/c1-36-23-10-8-22(9-11-23)27(28(34)32-16-20-5-3-2-4-6-20)33(29(35)24-17-30-13-14-31-24)18-21-7-12-25-26(15-21)38-19-37-25/h2-15,17,27H,16,18-19H2,1H3,(H,32,34)/t27-/m1/s1

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Potential Energy
Epot(MMFF94)=240.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.55 g/mol  logS: -4.54341  SlogP: 4.5423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25245  Sterimol/B1: 2.27077  Sterimol/B2: 6.17189  Sterimol/B3: 8.38399
  Sterimol/B4: 9.02037  Sterimol/L: 16.7451 
 
 Surface and Volume Properties
  Accessible surface: 759.84  Positive charged surface: 525.895  Negative charged surface: 233.945  Volume: 473.75
  Hydrophobic surface: 632.934  Hydrophilic surface: 126.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.