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CHEMBRIDGE-ZINC02709122

 MMsINC code: MMs00713789
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4084 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: 0.0672606  Sterimol/B1: 2.54665  Sterimol/B2: 3.87296  Sterimol/B3: 4.41527
  Sterimol/B4: 6.74761  Sterimol/L: 14.855 
 
 Surface and Volume Properties
  Accessible surface: 535.462  Positive charged surface: 357.364  Negative charged surface: 172.958  Volume: 291.875
  Hydrophobic surface: 374.674  Hydrophilic surface: 160.788
 
 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:


MMs00713788
CHEMBRIDGE-ZINC02709122