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PUBCHEM-ZINC05284829

 MMsINC code: MMs03232697
Type: Neutral
Formula: C22H25N3O3
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(C)C)C#N
InChI:   InChI=1/C22H25N3O3/c1-16(2)20(14-23)24-21(26)19(13-17-9-5-3-6-10-17)25-22(27)28-15-18-11-7-4-8-12-18/h3-12,16,19-20H,13,15H2,1-2H3,(H,24,26)(H,25,27)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.71789  SlogP: 3.45485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530521  Sterimol/B1: 3.30455  Sterimol/B2: 4.87067  Sterimol/B3: 5.53235
  Sterimol/B4: 6.13881  Sterimol/L: 18.7226 
 
 Surface and Volume Properties
  Accessible surface: 679.5  Positive charged surface: 393.18  Negative charged surface: 286.32  Volume: 378.625
  Hydrophobic surface: 506.593  Hydrophilic surface: 172.907
 
 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.