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CHEMDIV-ZINC05142580

 MMsINC code: MMs00991622
Type: Neutral
Formula: C26H31N3O2
SMILES:   O=C(c1ccccc1)c1n(ccc1)CC(=O)NCCCN(Cc1ccccc1)C(C)C
InChI:   InChI=1/C26H31N3O2/c1-21(2)28(19-22-11-5-3-6-12-22)18-10-16-27-25(30)20-29-17-9-15-24(29)26(31)23-13-7-4-8-14-23/h3-9,11-15,17,21H,10,16,18-20H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -4.64239  SlogP: 4.6688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702046  Sterimol/B1: 2.65202  Sterimol/B2: 2.94356  Sterimol/B3: 5.88252
  Sterimol/B4: 8.54984  Sterimol/L: 19.6842 
 
 Surface and Volume Properties
  Accessible surface: 760.964  Positive charged surface: 470.109  Negative charged surface: 290.855  Volume: 433.625
  Hydrophobic surface: 637.898  Hydrophilic surface: 123.066
 
 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: 0
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Ions/Tautomers related molecules


MMs00991623
CHEMDIV-ZINC05142580