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IBS-ZINC01060229

 MMsINC code: MMs01760624
Type: Neutral
Formula: C22H25N3O2
SMILES:   O(C)c1ccc(\N=C/2\c3c(N(CN4CCC(CC4)C)C\2=O)cccc3)cc1
InChI:   InChI=1/C22H25N3O2/c1-16-11-13-24(14-12-16)15-25-20-6-4-3-5-19(20)21(22(25)26)23-17-7-9-18(27-2)10-8-17/h3-10,16H,11-15H2,1-2H3/b23-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -4.7765  SlogP: 3.852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801264  Sterimol/B1: 2.39576  Sterimol/B2: 2.50939  Sterimol/B3: 5.82262
  Sterimol/B4: 7.17555  Sterimol/L: 18.8922 
 
 Surface and Volume Properties
  Accessible surface: 632.087  Positive charged surface: 448.64  Negative charged surface: 183.446  Volume: 363.125
  Hydrophobic surface: 543.234  Hydrophilic surface: 88.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01760625
IBS-ZINC01060229