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ANALYTICONDISCOVERY-ZINC05434008

 MMsINC code: MMs00037905
Type: Neutral
Formula: C22H22N4O5
SMILES:   o1cccc1-c1nc(ncc1)NC1C2OCC(OC(=O)Nc3ccc(cc3)C)C2OC1
InChI:   InChI=1/C22H22N4O5/c1-13-4-6-14(7-5-13)24-22(27)31-18-12-30-19-16(11-29-20(18)19)26-21-23-9-8-15(25-21)17-3-2-10-28-17/h2-10,16,18-20H,11-12H2,1H3,(H,24,27)(H,23,25,26)/t16-,18+,19+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=84.6392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.441 g/mol  logS: -5.7787  SlogP: 3.24042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206444  Sterimol/B1: 3.24436  Sterimol/B2: 3.65012  Sterimol/B3: 4.15918
  Sterimol/B4: 4.74305  Sterimol/L: 24.7804 
 
 Surface and Volume Properties
  Accessible surface: 730.79  Positive charged surface: 493.02  Negative charged surface: 237.771  Volume: 387.5
  Hydrophobic surface: 598.809  Hydrophilic surface: 131.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.