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PUBCHEM-ZINC01096502

 MMsINC code: MMs02769124
Type: Neutral
Formula: C23H21N3O3
SMILES:   o1cccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C23H21N3O3/c1-15-8-10-17(11-9-15)25-22(27)20(26-23(28)21-7-4-12-29-21)13-16-14-24-19-6-3-2-5-18(16)19/h2-12,14,20,24H,13H2,1H3,(H,25,27)(H,26,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -5.8722  SlogP: 4.04909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463501  Sterimol/B1: 3.0393  Sterimol/B2: 3.52606  Sterimol/B3: 6.11632
  Sterimol/B4: 8.74248  Sterimol/L: 17.3266 
 
 Surface and Volume Properties
  Accessible surface: 678.564  Positive charged surface: 378.042  Negative charged surface: 296.201  Volume: 372.5
  Hydrophobic surface: 573.421  Hydrophilic surface: 105.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.