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ANALYTICONDISCOVERY-ZINC05434075

 MMsINC code: MMs00037972
Type: Neutral
Formula: C23H22N4O7
SMILES:   o1cccc1-c1nc(ncc1)NC1C2OCC(OC(=O)Nc3ccccc3C(OC)=O)C2OC1
InChI:   InChI=1/C23H22N4O7/c1-30-21(28)13-5-2-3-6-14(13)27-23(29)34-18-12-33-19-16(11-32-20(18)19)26-22-24-9-8-15(25-22)17-7-4-10-31-17/h2-10,16,18-20H,11-12H2,1H3,(H,27,29)(H,24,25,26)/t16-,18+,19+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=100.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.45 g/mol  logS: -5.68651  SlogP: 2.7186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282067  Sterimol/B1: 2.09426  Sterimol/B2: 2.86862  Sterimol/B3: 5.08541
  Sterimol/B4: 9.15241  Sterimol/L: 23.7241 
 
 Surface and Volume Properties
  Accessible surface: 768.541  Positive charged surface: 536.115  Negative charged surface: 232.426  Volume: 411.375
  Hydrophobic surface: 617.063  Hydrophilic surface: 151.478
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.