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ANALYTICONDISCOVERY-ZINC05433994

 MMsINC code: MMs00037891
Type: Neutral
Formula: C23H22N4O6
SMILES:   o1cccc1-c1nc(ncc1)NC1C2OCC(OC(=O)Nc3cc(ccc3)C(=O)C)C2OC1
InChI:   InChI=1/C23H22N4O6/c1-13(28)14-4-2-5-15(10-14)25-23(29)33-19-12-32-20-17(11-31-21(19)20)27-22-24-8-7-16(26-22)18-6-3-9-30-18/h2-10,17,19-21H,11-12H2,1H3,(H,25,29)(H,24,26,27)/t17-,19+,20+,21+/m0/s1

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Potential Energy
Epot(MMFF94)=93.1408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.451 g/mol  logS: -5.61705  SlogP: 3.1346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231228  Sterimol/B1: 2.56744  Sterimol/B2: 3.00537  Sterimol/B3: 4.41385
  Sterimol/B4: 6.13003  Sterimol/L: 24.5713 
 
 Surface and Volume Properties
  Accessible surface: 749.267  Positive charged surface: 491.804  Negative charged surface: 257.463  Volume: 405.375
  Hydrophobic surface: 579.513  Hydrophilic surface: 169.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.