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IBS-ZINC02161441

 MMsINC code: MMs01797748
Type: Neutral
Formula: C22H21N3O3
SMILES:   O(C)c1ccccc1C1c2c([nH]c3c2cccc3)C2(N(C1)C(=O)CNC2=O)C
InChI:   InChI=1/C22H21N3O3/c1-22-20-19(14-8-3-5-9-16(14)24-20)15(13-7-4-6-10-17(13)28-2)12-25(22)18(26)11-23-21(22)27/h3-10,15,24H,11-12H2,1-2H3,(H,23,27)/t15-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -4.39317  SlogP: 2.8071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236392  Sterimol/B1: 3.09234  Sterimol/B2: 5.22751  Sterimol/B3: 6.52823
  Sterimol/B4: 6.83872  Sterimol/L: 13.1254 
 
 Surface and Volume Properties
  Accessible surface: 577.734  Positive charged surface: 377.884  Negative charged surface: 196.883  Volume: 350.625
  Hydrophobic surface: 445.645  Hydrophilic surface: 132.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.