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IBS-ZINC01838336

 MMsINC code: MMs01778634
Type: Neutral
Formula: C18H26N2O3
SMILES:   O(C)c1cc2c(n(C)c(C)c2C(OCCN(CC)CC)=O)cc1
InChI:   InChI=1/C18H26N2O3/c1-6-20(7-2)10-11-23-18(21)17-13(3)19(4)16-9-8-14(22-5)12-15(16)17/h8-9,12H,6-7,10-11H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.417 g/mol  logS: -2.8666  SlogP: 3.35312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101499  Sterimol/B1: 3.70365  Sterimol/B2: 5.04175  Sterimol/B3: 5.65629
  Sterimol/B4: 6.40058  Sterimol/L: 16.1804 
 
 Surface and Volume Properties
  Accessible surface: 610.918  Positive charged surface: 442.514  Negative charged surface: 163.406  Volume: 330.5
  Hydrophobic surface: 521.955  Hydrophilic surface: 88.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01778635
IBS-ZINC01838336