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NCID-ZINC01614805

 MMsINC code: MMs02264602
Type: Neutral
Formula: C11H15N2+
SMILES:   [NH+]=1CCNC=1c1cccc(C)c1C
InChI:   InChI=1/C11H14N2/c1-8-4-3-5-10(9(8)2)11-12-6-7-13-11/h3-5H,6-7H2,1-2H3,(H,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.255 g/mol  logS: -2.69807  SlogP: -0.26616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809714  Sterimol/B1: 2.82825  Sterimol/B2: 2.83278  Sterimol/B3: 3.10044
  Sterimol/B4: 5.86741  Sterimol/L: 11.7062 
 
 Surface and Volume Properties
  Accessible surface: 394.264  Positive charged surface: 294.308  Negative charged surface: 99.9556  Volume: 193
  Hydrophobic surface: 323.296  Hydrophilic surface: 70.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs02264603
NCID-ZINC01614805