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KEYORGANICS-ZINC04060267

 MMsINC code: MMs02120532
Type: Ionized
Formula: C16H25N2O2+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1c2cc([nH]c2ccc1)C
InChI:   InChI=1/C16H24N2O2/c1-11-8-13-14(18-11)6-5-7-15(13)20-10-12(19)9-17-16(2,3)4/h5-8,12,17-19H,9-10H2,1-4H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.388 g/mol  logS: -2.56019  SlogP: 1.57792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360735  Sterimol/B1: 2.40189  Sterimol/B2: 3.48732  Sterimol/B3: 3.72973
  Sterimol/B4: 8.07288  Sterimol/L: 16.5593 
 
 Surface and Volume Properties
  Accessible surface: 574.122  Positive charged surface: 397.983  Negative charged surface: 170.265  Volume: 296.875
  Hydrophobic surface: 448.856  Hydrophilic surface: 125.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02120531
KEYORGANICS-ZINC04060267