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ANALYTICONDISCOVERY-ZINC05413038

 MMsINC code: MMs00036621
Type: Neutral
Formula: C24H28N6O4
SMILES:   O1C2C(OCC2n2nnc(c2)CN(C)C)C(NC(=O)Nc2ccc(Oc3ccccc3)cc2)C1
InChI:   InChI=1/C24H28N6O4/c1-29(2)12-17-13-30(28-27-17)21-15-33-22-20(14-32-23(21)22)26-24(31)25-16-8-10-19(11-9-16)34-18-6-4-3-5-7-18/h3-11,13,20-23H,12,14-15H2,1-2H3,(H2,25,26,31)/t20-,21-,22+,23+/m0/s1

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Potential Energy
Epot(MMFF94)=122.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.526 g/mol  logS: -3.46288  SlogP: 3.0229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02819  Sterimol/B1: 3.91415  Sterimol/B2: 3.94657  Sterimol/B3: 4.12233
  Sterimol/B4: 4.95163  Sterimol/L: 24.7145 
 
 Surface and Volume Properties
  Accessible surface: 787.511  Positive charged surface: 553.908  Negative charged surface: 233.603  Volume: 437.625
  Hydrophobic surface: 643.264  Hydrophilic surface: 144.247
 
 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


MMs00036622
ANALYTICONDISCOVERY-ZINC05413038