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FDA-ZINC00896463

 MMsINC code: MMs01725287
Type: Ionized
Formula: C16H25N2O3+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1c2CCC(=O)Nc2ccc1
InChI:   InChI=1/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.387 g/mol  logS: -2.22478  SlogP: 0.67287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040883  Sterimol/B1: 2.36306  Sterimol/B2: 4.78178  Sterimol/B3: 4.82904
  Sterimol/B4: 5.25504  Sterimol/L: 17.202 
 
 Surface and Volume Properties
  Accessible surface: 564.598  Positive charged surface: 402.988  Negative charged surface: 161.61  Volume: 302.125
  Hydrophobic surface: 398.515  Hydrophilic surface: 166.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01725286
FDA-ZINC00896463