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IBS-ZINC02203419

 MMsINC code: MMs01801498
Type: Neutral
Formula: C21H36N2O2
SMILES:   O1CCC(CC1(C)C)(CN(C)C)CNCc1ccc(OC(C)C)cc1
InChI:   InChI=1/C21H36N2O2/c1-17(2)25-19-9-7-18(8-10-19)13-22-15-21(16-23(5)6)11-12-24-20(3,4)14-21/h7-10,17,22H,11-16H2,1-6H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.531 g/mol  logS: -3.0284  SlogP: 3.9668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819171  Sterimol/B1: 3.41447  Sterimol/B2: 4.08455  Sterimol/B3: 4.86686
  Sterimol/B4: 5.75803  Sterimol/L: 18.3708 
 
 Surface and Volume Properties
  Accessible surface: 635.013  Positive charged surface: 492.104  Negative charged surface: 142.909  Volume: 375.625
  Hydrophobic surface: 545.208  Hydrophilic surface: 89.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01801499
IBS-ZINC02203419