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CHEMDIV-ZINC04733498

 MMsINC code: MMs00945809
Type: Neutral
Formula: C23H23N3O5
SMILES:   o1cccc1CNC(=O)C1c2c(cc(OC)c(OC)c2)C(=O)N(C)C1c1cccnc1
InChI:   InChI=1/C23H23N3O5/c1-26-21(14-6-4-8-24-12-14)20(22(27)25-13-15-7-5-9-31-15)16-10-18(29-2)19(30-3)11-17(16)23(26)28/h4-12,20-21H,13H2,1-3H3,(H,25,27)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.453 g/mol  logS: -3.78601  SlogP: 3.2806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307193  Sterimol/B1: 2.48513  Sterimol/B2: 2.48758  Sterimol/B3: 7.44775
  Sterimol/B4: 9.75378  Sterimol/L: 15.7331 
 
 Surface and Volume Properties
  Accessible surface: 681.892  Positive charged surface: 484.552  Negative charged surface: 197.34  Volume: 393.625
  Hydrophobic surface: 577.946  Hydrophilic surface: 103.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.