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AURORAFEINCHEMIE-ZINC05350509

 MMsINC code: MMs00474728
Type: Neutral
Formula: C23H27N3O5
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)NC(Cc1ccccc1)C(OC)=O
InChI:   InChI=1/C23H27N3O5/c1-29-22(27)19(13-17-5-3-2-4-6-17)24-23(28)26-11-9-25(10-12-26)15-18-7-8-20-21(14-18)31-16-30-20/h2-8,14,19H,9-13,15-16H2,1H3,(H,24,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.485 g/mol  logS: -3.50561  SlogP: 2.29317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601526  Sterimol/B1: 1.969  Sterimol/B2: 3.55787  Sterimol/B3: 4.1832
  Sterimol/B4: 10.993  Sterimol/L: 18.6889 
 
 Surface and Volume Properties
  Accessible surface: 721.036  Positive charged surface: 516.255  Negative charged surface: 204.781  Volume: 404.375
  Hydrophobic surface: 602.018  Hydrophilic surface: 119.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00474729
AURORAFEINCHEMIE-ZINC05350509