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ANALYTICONDISCOVERY-ZINC05433991

 MMsINC code: MMs00037888
Type: Neutral
Formula: C23H22N4O6
SMILES:   o1cccc1-c1nc(ncc1)NC1C2OCC(OC(=O)Nc3ccc(cc3)C(=O)C)C2OC1
InChI:   InChI=1/C23H22N4O6/c1-13(28)14-4-6-15(7-5-14)25-23(29)33-19-12-32-20-17(11-31-21(19)20)27-22-24-9-8-16(26-22)18-3-2-10-30-18/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)=97.7735 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: 0.0190268  Sterimol/B1: 3.09187  Sterimol/B2: 3.74592  Sterimol/B3: 3.98291
  Sterimol/B4: 5.00316  Sterimol/L: 26.1078 
 
 Surface and Volume Properties
  Accessible surface: 748.217  Positive charged surface: 491.449  Negative charged surface: 256.768  Volume: 405.125
  Hydrophobic surface: 575.837  Hydrophilic surface: 172.38
 
 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.