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IBS-ZINC02203665

 MMsINC code: MMs01801580
Type: Neutral
Formula: C25H29N3O5
SMILES:   O(CCC(C)C)c1ccc(cc1OC)C1N(CCO)C(=O)c2n[nH]c(c12)-c1ccccc1O
InChI:   InChI=1/C25H29N3O5/c1-15(2)10-13-33-19-9-8-16(14-20(19)32-3)24-21-22(17-6-4-5-7-18(17)30)26-27-23(21)25(31)28(24)11-12-29/h4-9,14-15,24,29-30H,10-13H2,1-3H3,(H,26,27)/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=146.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.523 g/mol  logS: -5.39515  SlogP: 3.8488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187346  Sterimol/B1: 5.43642  Sterimol/B2: 5.68562  Sterimol/B3: 6.48876
  Sterimol/B4: 7.22874  Sterimol/L: 16.8056 
 
 Surface and Volume Properties
  Accessible surface: 743.163  Positive charged surface: 538.341  Negative charged surface: 204.822  Volume: 431.5
  Hydrophobic surface: 503.341  Hydrophilic surface: 239.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.