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CHEMDIV-ZINC03045023

 MMsINC code: MMs00907474
Type: Neutral
Formula: C26H33N3O2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCN(CCCC)CC
InChI:   InChI=1/C26H33N3O2/c1-4-7-17-29(5-2)18-16-27-26(30)23-19-25(28-24-11-9-8-10-22(23)24)20-12-14-21(15-13-20)31-6-3/h8-15,19H,4-7,16-18H2,1-3H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -6.16162  SlogP: 5.1523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353984  Sterimol/B1: 2.70039  Sterimol/B2: 5.53338  Sterimol/B3: 6.87642
  Sterimol/B4: 9.33092  Sterimol/L: 20.5109 
 
 Surface and Volume Properties
  Accessible surface: 808.102  Positive charged surface: 538.534  Negative charged surface: 257.089  Volume: 437.5
  Hydrophobic surface: 675.582  Hydrophilic surface: 132.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00907475
CHEMDIV-ZINC03045023