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NCID-ZINC05851209

 MMsINC code: MMs02507928
Type: Neutral
Formula: C24H26N2O5
SMILES:   O(C)c1ccc(cc1)C1c2c(nn(-c3ccccc3)c2O)CC(O)(C)C1C(OCC)=O
InChI:   InChI=1/C24H26N2O5/c1-4-31-23(28)21-19(15-10-12-17(30-3)13-11-15)20-18(14-24(21,2)29)25-26(22(20)27)16-8-6-5-7-9-16/h5-13,19,21,27,29H,4,14H2,1-3H3/t19-,21-,24+/m0/s1

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Potential Energy
Epot(MMFF94)=135.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -4.16929  SlogP: 3.20477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111582  Sterimol/B1: 3.09945  Sterimol/B2: 4.35255  Sterimol/B3: 4.67174
  Sterimol/B4: 9.62348  Sterimol/L: 18.5851 
 
 Surface and Volume Properties
  Accessible surface: 687.809  Positive charged surface: 468.719  Negative charged surface: 219.09  Volume: 402.375
  Hydrophobic surface: 561.173  Hydrophilic surface: 126.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.