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NCID-ZINC05390247

 MMsINC code: MMs02458254
Type: Neutral
Formula: C26H36N2O3
SMILES:   O(CCCCCCCCCCC(O)=O)c1ccc(\N=C\c2ccc(N(C)C)cc2)cc1
InChI:   InChI=1/C26H36N2O3/c1-28(2)24-16-12-22(13-17-24)21-27-23-14-18-25(19-15-23)31-20-10-8-6-4-3-5-7-9-11-26(29)30/h12-19,21H,3-11,20H2,1-2H3,(H,29,30)/b27-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.585 g/mol  logS: -6.34658  SlogP: 6.4775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00740241  Sterimol/B1: 2.27048  Sterimol/B2: 2.50703  Sterimol/B3: 3.80966
  Sterimol/B4: 7.89498  Sterimol/L: 30.9059 
 
 Surface and Volume Properties
  Accessible surface: 852.129  Positive charged surface: 630.025  Negative charged surface: 222.104  Volume: 453.625
  Hydrophobic surface: 731.383  Hydrophilic surface: 120.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02458255
NCID-ZINC05390247