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CHEMSTAR-ZINC04046179

 MMsINC code: MMs01089623
Type: Tautomer
Formula: C31H38N2O4
SMILES:   O(CCOC(=O)C=1C(C2C(=NC=1C)CC(CC2=O)(C)C)c1ccc(N(CC)CC)cc1)c1
ccccc1
InChI:   InChI=1/C31H38N2O4/c1-6-33(7-2)23-15-13-22(14-16-23)28-27(30(35)37-18-17-36-24-11-9-8-10-12-24)21(3)32-25-19-31(4,5)20-26(34)29(25)28/h8-16,28-29H,6-7,17-20H2,1-5H3/t28-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.655 g/mol  logS: -6.52519  SlogP: 5.9725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224173  Sterimol/B1: 2.33582  Sterimol/B2: 3.11574  Sterimol/B3: 7.91653
  Sterimol/B4: 10.0496  Sterimol/L: 18.2519 
 
 Surface and Volume Properties
  Accessible surface: 813.083  Positive charged surface: 583.207  Negative charged surface: 229.876  Volume: 509.375
  Hydrophobic surface: 681.114  Hydrophilic surface: 131.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01089619
CHEMSTAR-ZINC04046179