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CHEMDIV-ZINC04909617

 MMsINC code: MMs00964046
Type: Neutral
Formula: C23H27N3O4
SMILES:   O(C)c1cc(Nc2nc3c(cccc3)c(c2)C(=O)NCCCOCC)ccc1OC
InChI:   InChI=1/C23H27N3O4/c1-4-30-13-7-12-24-23(27)18-15-22(26-19-9-6-5-8-17(18)19)25-16-10-11-20(28-2)21(14-16)29-3/h5-6,8-11,14-15H,4,7,12-13H2,1-3H3,(H,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -4.82351  SlogP: 4.152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261578  Sterimol/B1: 3.33428  Sterimol/B2: 3.87814  Sterimol/B3: 4.31926
  Sterimol/B4: 10.4217  Sterimol/L: 22.3904 
 
 Surface and Volume Properties
  Accessible surface: 749.253  Positive charged surface: 560.309  Negative charged surface: 184.002  Volume: 402.125
  Hydrophobic surface: 629.291  Hydrophilic surface: 119.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.