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ASINEX-ZINC00299596

 MMsINC code: MMs00113207
Type: Ionized
Formula: C19H31N2O3+
SMILES:   O(C)c1ccc(OC)cc1C[NH+]1CCC(CC1)C(=O)NC(C)(C)C
InChI:   InChI=1/C19H30N2O3/c1-19(2,3)20-18(22)14-8-10-21(11-9-14)13-15-12-16(23-4)6-7-17(15)24-5/h6-7,12,14H,8-11,13H2,1-5H3,(H,20,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.468 g/mol  logS: -2.79576  SlogP: 1.6798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125047  Sterimol/B1: 4.34544  Sterimol/B2: 4.49413  Sterimol/B3: 4.5971
  Sterimol/B4: 6.48671  Sterimol/L: 17.7083 
 
 Surface and Volume Properties
  Accessible surface: 635.474  Positive charged surface: 517.865  Negative charged surface: 117.609  Volume: 357.375
  Hydrophobic surface: 536.694  Hydrophilic surface: 98.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00113206
ASINEX-ZINC00299596