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PUBCHEM-ZINC05875596

 MMsINC code: MMs03425658
Type: Neutral
Formula: C22H25N3O2
SMILES:   O=C(Nc1ccc(cc1)C(=O)N\N=C\1/CCCC/1CC)c1ccccc1C
InChI:   InChI=1/C22H25N3O2/c1-3-16-8-6-10-20(16)24-25-21(26)17-11-13-18(14-12-17)23-22(27)19-9-5-4-7-15(19)2/h4-5,7,9,11-14,16H,3,6,8,10H2,1-2H3,(H,23,27)(H,25,26)/b24-20+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -5.54617  SlogP: 4.54322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203306  Sterimol/B1: 2.04471  Sterimol/B2: 2.39446  Sterimol/B3: 4.33952
  Sterimol/B4: 7.02202  Sterimol/L: 20.6628 
 
 Surface and Volume Properties
  Accessible surface: 667.055  Positive charged surface: 421.426  Negative charged surface: 245.629  Volume: 367.75
  Hydrophobic surface: 568.475  Hydrophilic surface: 98.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.