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PUBCHEM-ZINC06364260

 MMsINC code: MMs03688377
Type: Neutral
Formula: C22H25N3O2
SMILES:   O=C(N\N=C(/C=C/c1ccccc1)\C)c1ccc(NC(=O)CC(C)C)cc1
InChI:   InChI=1/C22H25N3O2/c1-16(2)15-21(26)23-20-13-11-19(12-14-20)22(27)25-24-17(3)9-10-18-7-5-4-6-8-18/h4-14,16H,15H2,1-3H3,(H,23,26)(H,25,27)/b10-9+,24-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -5.79179  SlogP: 4.4903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218181  Sterimol/B1: 2.78525  Sterimol/B2: 3.89185  Sterimol/B3: 4.79416
  Sterimol/B4: 8.46531  Sterimol/L: 18.212 
 
 Surface and Volume Properties
  Accessible surface: 688.368  Positive charged surface: 402.006  Negative charged surface: 286.361  Volume: 372.75
  Hydrophobic surface: 547.786  Hydrophilic surface: 140.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.