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NCID-ZINC00393655

 MMsINC code: MMs02214957
Type: Neutral
Formula: C11H15N2+
SMILES:   [nH+]1c2cc(C)c(cc2[nH]c1CC)C
InChI:   InChI=1/C11H14N2/c1-4-11-12-9-5-7(2)8(3)6-10(9)13-11/h5-6H,4H2,1-3H3,(H,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.255 g/mol  logS: -2.92209  SlogP: 2.16121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423322  Sterimol/B1: 2.08934  Sterimol/B2: 3.4026  Sterimol/B3: 4.04259
  Sterimol/B4: 4.0569  Sterimol/L: 12.7216 
 
 Surface and Volume Properties
  Accessible surface: 400.331  Positive charged surface: 283.216  Negative charged surface: 117.114  Volume: 191.375
  Hydrophobic surface: 310.896  Hydrophilic surface: 89.435
 
 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


MMs02214958
NCID-ZINC00393655