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PUBCHEM-ZINC06394187

 MMsINC code: MMs03704795
Type: Ionized
Formula: C16H23N2O2+
SMILES:   O(NC=1CC([NH2+]C(C=1)(C)C)(C)C)C(=O)c1ccccc1
InChI:   InChI=1/C16H22N2O2/c1-15(2)10-13(11-16(3,4)18-15)17-20-14(19)12-8-6-5-7-9-12/h5-10,17-18H,11H2,1-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.372 g/mol  logS: -3.11742  SlogP: 1.7562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699727  Sterimol/B1: 1.969  Sterimol/B2: 3.29789  Sterimol/B3: 5.48454
  Sterimol/B4: 5.63347  Sterimol/L: 15.7423 
 
 Surface and Volume Properties
  Accessible surface: 540.592  Positive charged surface: 344.545  Negative charged surface: 196.047  Volume: 290.375
  Hydrophobic surface: 402.428  Hydrophilic surface: 138.164
 
 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:


MMs03704794
PUBCHEM-ZINC06394187