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NCID-ZINC01859279

 MMsINC code: MMs02373040
Type: Ionized
Formula: C11H15N2O+
SMILES:   O(C)c1ccc2[nH]c(cc2c1C[NH3+])C
InChI:   InChI=1/C11H14N2O/c1-7-5-8-9(6-12)11(14-2)4-3-10(8)13-7/h3-5,13H,6,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.254 g/mol  logS: -1.67908  SlogP: 1.49322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402908  Sterimol/B1: 2.83778  Sterimol/B2: 2.88742  Sterimol/B3: 4.37093
  Sterimol/B4: 4.95272  Sterimol/L: 12.7952 
 
 Surface and Volume Properties
  Accessible surface: 414.181  Positive charged surface: 317.465  Negative charged surface: 92.5154  Volume: 197.75
  Hydrophobic surface: 315.799  Hydrophilic surface: 98.382
 
 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:


MMs02373039
NCID-ZINC01859279