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CHEMBRIDGE-ZINC02709120

 MMsINC code: MMs00713787
Type: Ionized
Formula: C16H23N2O2+
SMILES:   OC(Cn1cc(c2c1cccc2)C=O)C[NH2+]C(C)(C)C
InChI:   InChI=1/C16H22N2O2/c1-16(2,3)17-8-13(20)10-18-9-12(11-19)14-6-4-5-7-15(14)18/h4-7,9,11,13,17,20H,8,10H2,1-3H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.372 g/mol  logS: -2.09654  SlogP: 1.443  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0671938  Sterimol/B1: 2.93427  Sterimol/B2: 3.84867  Sterimol/B3: 4.16123
  Sterimol/B4: 6.9262  Sterimol/L: 14.9891 
 
 Surface and Volume Properties
  Accessible surface: 534.684  Positive charged surface: 353.245  Negative charged surface: 176.614  Volume: 290
  Hydrophobic surface: 372.21  Hydrophilic surface: 162.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00713786
CHEMBRIDGE-ZINC02709120