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IBS-ZINC01823709

 MMsINC code: MMs01777471
Type: Neutral
Formula: C28H36N2O2
SMILES:   O(C)c1ccccc1C(CCNCc1ccc(N(C)C)cc1)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C28H36N2O2/c1-21(2)32-25-16-12-23(13-17-25)26(27-8-6-7-9-28(27)31-5)18-19-29-20-22-10-14-24(15-11-22)30(3)4/h6-17,21,26,29H,18-20H2,1-5H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.608 g/mol  logS: -5.48157  SlogP: 6.1266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865308  Sterimol/B1: 3.91334  Sterimol/B2: 4.02967  Sterimol/B3: 5.59257
  Sterimol/B4: 10.0665  Sterimol/L: 20.3985 
 
 Surface and Volume Properties
  Accessible surface: 812.145  Positive charged surface: 599.568  Negative charged surface: 212.577  Volume: 463.375
  Hydrophobic surface: 743.67  Hydrophilic surface: 68.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01777472
IBS-ZINC01823709