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CHEMBLOCK-ZINC03164285

 MMsINC code: MMs00537373
Type: Neutral
Formula: C12H15N2+
SMILES:   [NH+]1(CCc2[nH]c3c(c2C1)cccc3)C
InChI:   InChI=1/C12H14N2/c1-14-7-6-12-10(8-14)9-4-2-3-5-11(9)13-12/h2-5,13H,6-8H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.266 g/mol  logS: -1.85863  SlogP: 1.00507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391868  Sterimol/B1: 2.50323  Sterimol/B2: 2.77779  Sterimol/B3: 3.06832
  Sterimol/B4: 5.55474  Sterimol/L: 12.7679 
 
 Surface and Volume Properties
  Accessible surface: 402.179  Positive charged surface: 302.991  Negative charged surface: 92.8659  Volume: 200.125
  Hydrophobic surface: 330.165  Hydrophilic surface: 72.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs00537374
CHEMBLOCK-ZINC03164285