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ACDBLOCKS-ZINC04237578

 MMsINC code: MMs00002477
Type: Neutral
Formula: C20H21N2+
SMILES:   [NH2+]1CCCCC1c1cc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C20H20N2/c1-2-8-15(9-3-1)20-14-17(18-11-6-7-13-21-18)16-10-4-5-12-19(16)22-20/h1-5,8-10,12,14,18,21H,6-7,11,13H2/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.402 g/mol  logS: -4.83886  SlogP: 3.7857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088585  Sterimol/B1: 2.92885  Sterimol/B2: 3.57241  Sterimol/B3: 3.75582
  Sterimol/B4: 9.37082  Sterimol/L: 14.1373 
 
 Surface and Volume Properties
  Accessible surface: 555.214  Positive charged surface: 364.11  Negative charged surface: 182.317  Volume: 310.125
  Hydrophobic surface: 502.759  Hydrophilic surface: 52.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00002478
ACDBLOCKS-ZINC04237578