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ASINEX-ZINC00921515

 MMsINC code: MMs00221394
Type: Neutral
Formula: C29H34N4O4
SMILES:   O(C)c1cc(ccc1OC)C(N(C(=O)c1nccnc1)c1ccc(cc1)CC)C(=O)NC1CCCCC
1
InChI:   InChI=1/C29H34N4O4/c1-4-20-10-13-23(14-11-20)33(29(35)24-19-30-16-17-31-24)27(28(34)32-22-8-6-5-7-9-22)21-12-15-25(36-2)26(18-21)37-3/h10-19,22,27H,4-9H2,1-3H3,(H,32,34)/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.615 g/mol  logS: -5.38703  SlogP: 4.98867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213367  Sterimol/B1: 3.41152  Sterimol/B2: 4.49239  Sterimol/B3: 7.34548
  Sterimol/B4: 9.05382  Sterimol/L: 17.6715 
 
 Surface and Volume Properties
  Accessible surface: 773.102  Positive charged surface: 610.317  Negative charged surface: 162.785  Volume: 490.125
  Hydrophobic surface: 668.191  Hydrophilic surface: 104.911
 
 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.