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IBS-ZINC04871495

 MMsINC code: MMs01904120
Type: Neutral
Formula: C24H27N3O
SMILES:   O=C(CN1CCN(CC1)C\C=C\c1ccccc1)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C24H27N3O/c1-19-24(21-11-5-6-12-22(21)25-19)23(28)18-27-16-14-26(15-17-27)13-7-10-20-8-3-2-4-9-20/h2-12,25H,13-18H2,1H3/b10-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.5 g/mol  logS: -4.51142  SlogP: 3.99002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477635  Sterimol/B1: 2.52867  Sterimol/B2: 2.89583  Sterimol/B3: 4.83467
  Sterimol/B4: 8.01307  Sterimol/L: 20.6843 
 
 Surface and Volume Properties
  Accessible surface: 687.423  Positive charged surface: 444.418  Negative charged surface: 237.786  Volume: 386.625
  Hydrophobic surface: 618.664  Hydrophilic surface: 68.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01904121
IBS-ZINC04871495