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ASINEX-ZINC00780854

 MMsINC code: MMs00160614
Type: Neutral
Formula: C21H23N3O4
SMILES:   O=C1Nc2cc(C)c(cc2NC1CC(=O)Nc1ccc(cc1)C(OCC)=O)C
InChI:   InChI=1/C21H23N3O4/c1-4-28-21(27)14-5-7-15(8-6-14)22-19(25)11-18-20(26)24-17-10-13(3)12(2)9-16(17)23-18/h5-10,18,23H,4,11H2,1-3H3,(H,22,25)(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -5.0674  SlogP: 3.24154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421343  Sterimol/B1: 3.28139  Sterimol/B2: 3.42566  Sterimol/B3: 3.86758
  Sterimol/B4: 7.9496  Sterimol/L: 20.1295 
 
 Surface and Volume Properties
  Accessible surface: 684.616  Positive charged surface: 438.364  Negative charged surface: 246.252  Volume: 362.5
  Hydrophobic surface: 502.125  Hydrophilic surface: 182.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.