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CHEMDIV-ZINC01771325

 MMsINC code: MMs00867848
Type: Neutral
Formula: C24H26N2O5
SMILES:   O=C1N(C(CC(C)C)C(=O)Nc2cc(ccc2)C(OCCC)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C24H26N2O5/c1-4-12-31-24(30)16-8-7-9-17(14-16)25-21(27)20(13-15(2)3)26-22(28)18-10-5-6-11-19(18)23(26)29/h5-11,14-15,20H,4,12-13H2,1-3H3,(H,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -6.40129  SlogP: 3.9028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509712  Sterimol/B1: 3.47287  Sterimol/B2: 4.83286  Sterimol/B3: 5.08712
  Sterimol/B4: 5.88152  Sterimol/L: 21.7096 
 
 Surface and Volume Properties
  Accessible surface: 729.559  Positive charged surface: 442.796  Negative charged surface: 286.763  Volume: 406.875
  Hydrophobic surface: 547.978  Hydrophilic surface: 181.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.