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NCID-ZINC05179346

 MMsINC code: MMs02445772
Type: Neutral
Formula: C22H26N2O3
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CC1NC(=O)C(NC1=O)CC(C)C
InChI:   InChI=1/C22H26N2O3/c1-15(2)12-19-21(25)24-20(22(26)23-19)13-16-8-10-18(11-9-16)27-14-17-6-4-3-5-7-17/h3-11,15,19-20H,12-14H2,1-2H3,(H,23,26)(H,24,25)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -5.29159  SlogP: 3.10377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435032  Sterimol/B1: 3.55831  Sterimol/B2: 4.11438  Sterimol/B3: 4.36395
  Sterimol/B4: 5.2886  Sterimol/L: 21.047 
 
 Surface and Volume Properties
  Accessible surface: 673.797  Positive charged surface: 404.9  Negative charged surface: 268.897  Volume: 368.25
  Hydrophobic surface: 520.398  Hydrophilic surface: 153.399
 
 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.