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IFLAB-ZINC02465455

 MMsINC code: MMs01991645
Type: Neutral
Formula: C23H21N3O4
SMILES:   O1c2c(OCC1CNC(=O)C=1c3c(n(c4c3cccc4)C)C(=O)N(C=1)C)cccc2
InChI:   InChI=1/C23H21N3O4/c1-25-12-16(20-15-7-3-4-8-17(15)26(2)21(20)23(25)28)22(27)24-11-14-13-29-18-9-5-6-10-19(18)30-14/h3-10,12,14H,11,13H2,1-2H3,(H,24,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -4.38292  SlogP: 2.9202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323239  Sterimol/B1: 2.0825  Sterimol/B2: 2.45446  Sterimol/B3: 4.26283
  Sterimol/B4: 9.92062  Sterimol/L: 18.4667 
 
 Surface and Volume Properties
  Accessible surface: 667.631  Positive charged surface: 443.645  Negative charged surface: 218.264  Volume: 375.625
  Hydrophobic surface: 591.82  Hydrophilic surface: 75.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.