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IBS-ZINC05343744

 MMsINC code: MMs01940787
Type: Neutral
Formula: C23H25N3O3
SMILES:   Oc1c(cc(cc1C)C)-c1n[nH]c2c1C(N(CCCO)C2=O)c1ccc(cc1)C
InChI:   InChI=1/C23H25N3O3/c1-13-5-7-16(8-6-13)21-18-19(17-12-14(2)11-15(3)22(17)28)24-25-20(18)23(29)26(21)9-4-10-27/h5-8,11-12,21,27-28H,4,9-10H2,1-3H3,(H,24,25)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=109.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -5.04505  SlogP: 3.73066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135656  Sterimol/B1: 2.26483  Sterimol/B2: 2.43819  Sterimol/B3: 6.39605
  Sterimol/B4: 9.96609  Sterimol/L: 16.785 
 
 Surface and Volume Properties
  Accessible surface: 642.326  Positive charged surface: 427.637  Negative charged surface: 214.689  Volume: 378.875
  Hydrophobic surface: 452.496  Hydrophilic surface: 189.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.