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ENAMINE-ZINC03311789

 MMsINC code: MMs01364391
Type: Tautomer
Formula: C18H30N2O3
SMILES:   O(C)c1ccc(N2CCN(CC2)CC(O)COC(C)(C)C)cc1
InChI:   InChI=1/C18H30N2O3/c1-18(2,3)23-14-16(21)13-19-9-11-20(12-10-19)15-5-7-17(22-4)8-6-15/h5-8,16,21H,9-14H2,1-4H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.449 g/mol  logS: -2.33113  SlogP: 1.9932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396202  Sterimol/B1: 2.98559  Sterimol/B2: 3.15214  Sterimol/B3: 4.26687
  Sterimol/B4: 5.3328  Sterimol/L: 20.6042 
 
 Surface and Volume Properties
  Accessible surface: 626.54  Positive charged surface: 478.849  Negative charged surface: 147.691  Volume: 334.75
  Hydrophobic surface: 501.721  Hydrophilic surface: 124.819
 
 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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Parent related molecule:


MMs01364390
ENAMINE-ZINC03311789