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ANALYTICONDISCOVERY-ZINC04260441

 MMsINC code: MMs00034524
Type: Neutral
Formula: C21H24N2O4
SMILES:   O1C2C(OCC2OCc2ccccc2)C(NC(=O)NCc2ccccc2)C1
InChI:   InChI=1/C21H24N2O4/c24-21(22-11-15-7-3-1-4-8-15)23-17-13-26-20-18(14-27-19(17)20)25-12-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2,(H2,22,23,24)/t17-,18+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -3.86573  SlogP: 2.7702  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0374174  Sterimol/B1: 2.60495  Sterimol/B2: 3.76591  Sterimol/B3: 4.68949
  Sterimol/B4: 5.25157  Sterimol/L: 21.9552 
 
 Surface and Volume Properties
  Accessible surface: 687.068  Positive charged surface: 460.508  Negative charged surface: 226.561  Volume: 358.875
  Hydrophobic surface: 582.575  Hydrophilic surface: 104.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.