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CHEMDIV-ZINC05341607

 MMsINC code: MMs00995744
Type: Neutral
Formula: C25H21N3O3
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(CCc1ccccc1)C2=O)c1cc(O)ccc1
InChI:   InChI=1/C25H21N3O3/c29-18-10-6-9-17(15-18)24-21-22(19-11-4-5-12-20(19)30)26-27-23(21)25(31)28(24)14-13-16-7-2-1-3-8-16/h1-12,15,24,29-30H,13-14H2,(H,26,27)/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=136.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.461 g/mol  logS: -5.40493  SlogP: 4.37127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707499  Sterimol/B1: 2.71585  Sterimol/B2: 5.29138  Sterimol/B3: 5.3432
  Sterimol/B4: 6.31844  Sterimol/L: 18.0872 
 
 Surface and Volume Properties
  Accessible surface: 646.562  Positive charged surface: 377.512  Negative charged surface: 269.05  Volume: 389.125
  Hydrophobic surface: 457.516  Hydrophilic surface: 189.046
 
 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.