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ACDBLOCKS-ZINC01708116

 MMsINC code: MMs00000390
Type: Neutral
Formula: C11H15N2+
SMILES:   [NH3+]CCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C11H14N2/c12-7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.255 g/mol  logS: -1.57855  SlogP: 1.34237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708457  Sterimol/B1: 2.5573  Sterimol/B2: 3.03274  Sterimol/B3: 3.04169
  Sterimol/B4: 6.64937  Sterimol/L: 12.6909 
 
 Surface and Volume Properties
  Accessible surface: 406.535  Positive charged surface: 297.431  Negative charged surface: 104.823  Volume: 192.125
  Hydrophobic surface: 278.716  Hydrophilic surface: 127.819
 
 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


MMs00000391
ACDBLOCKS-ZINC01708116