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CHEMDIV-ZINC04760893

 MMsINC code: MMs00948345
Type: Neutral
Formula: C31H34N4O5
SMILES:   O(C)c1c(OC)c(OC)ccc1CN1CCN(CC1)C(=O)c1c2c(cccc2)c(nc1)Nc1ccc
cc1OC
InChI:   InChI=1/C31H34N4O5/c1-37-26-12-8-7-11-25(26)33-30-23-10-6-5-9-22(23)24(19-32-30)31(36)35-17-15-34(16-18-35)20-21-13-14-27(38-2)29(40-4)28(21)39-3/h5-14,19H,15-18,20H2,1-4H3,(H,32,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.636 g/mol  logS: -5.99249  SlogP: 5.2372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129488  Sterimol/B1: 3.06097  Sterimol/B2: 3.63127  Sterimol/B3: 6.93665
  Sterimol/B4: 10.1248  Sterimol/L: 18.4984 
 
 Surface and Volume Properties
  Accessible surface: 878.89  Positive charged surface: 673.071  Negative charged surface: 196.008  Volume: 525.25
  Hydrophobic surface: 808.382  Hydrophilic surface: 70.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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


MMs00948346
CHEMDIV-ZINC04760893