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CHEMBLOCK-ZINC00140722

 MMsINC code: MMs00501524
Type: Ionized
Formula: C12H17N2O+
SMILES:   O(C)c1cc2c([nH]c(C)c2CC[NH3+])cc1
InChI:   InChI=1/C12H16N2O/c1-8-10(5-6-13)11-7-9(15-2)3-4-12(11)14-8/h3-4,7,14H,5-6,13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.281 g/mol  logS: -1.74055  SlogP: 1.26929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442873  Sterimol/B1: 2.49052  Sterimol/B2: 2.61486  Sterimol/B3: 2.91393
  Sterimol/B4: 6.9323  Sterimol/L: 12.4305 
 
 Surface and Volume Properties
  Accessible surface: 448.298  Positive charged surface: 346.067  Negative charged surface: 97.2364  Volume: 215.25
  Hydrophobic surface: 328.999  Hydrophilic surface: 119.299
 
 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:


MMs00501523
CHEMBLOCK-ZINC00140722