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IBS-ZINC02111773

 MMsINC code: MMs01787720
Type: Ionized
Formula: C12H17N2O+
SMILES:   OCCc1cc2c([nH]cc2CC[NH3+])cc1
InChI:   InChI=1/C12H16N2O/c13-5-3-10-8-14-12-2-1-9(4-6-15)7-11(10)12/h1-2,7-8,14-15H,3-6,13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.281 g/mol  logS: -1.20927  SlogP: 0.48704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699546  Sterimol/B1: 2.92187  Sterimol/B2: 2.98512  Sterimol/B3: 3.65104
  Sterimol/B4: 6.0141  Sterimol/L: 11.9562 
 
 Surface and Volume Properties
  Accessible surface: 451.244  Positive charged surface: 340.274  Negative charged surface: 106.536  Volume: 217
  Hydrophobic surface: 269.342  Hydrophilic surface: 181.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01787719
IBS-ZINC02111773