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CHEMBLOCK-ZINC06658023

 MMsINC code: MMs00581466
Type: Ionized
Formula: C16H25N2O2+
SMILES:   O(C(=O)c1ccc(N)cc1)C1CC([NH2+]C(C1)(C)C)(C)C
InChI:   InChI=1/C16H24N2O2/c1-15(2)9-13(10-16(3,4)18-15)20-14(19)11-5-7-12(17)8-6-11/h5-8,13,18H,9-10,17H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.388 g/mol  logS: -3.09126  SlogP: 1.7086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973293  Sterimol/B1: 2.04428  Sterimol/B2: 3.7485  Sterimol/B3: 5.7075
  Sterimol/B4: 5.83633  Sterimol/L: 15.1817 
 
 Surface and Volume Properties
  Accessible surface: 534.619  Positive charged surface: 373.688  Negative charged surface: 160.93  Volume: 292
  Hydrophobic surface: 369.411  Hydrophilic surface: 165.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00581465
CHEMBLOCK-ZINC06658023