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ASINEX-ZINC00241456

 MMsINC code: MMs00097307
Type: Neutral
Formula: C18H18N3+
SMILES:   [nH+]1c2n(cc1C)-c1c(N2Cc2ccc(cc2)C)cccc1
InChI:   InChI=1/C18H17N3/c1-13-7-9-15(10-8-13)12-21-17-6-4-3-5-16(17)20-11-14(2)19-18(20)21/h3-11H,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.363 g/mol  logS: -4.9453  SlogP: 3.82634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766157  Sterimol/B1: 3.08837  Sterimol/B2: 4.19412  Sterimol/B3: 4.51676
  Sterimol/B4: 6.90792  Sterimol/L: 15.2503 
 
 Surface and Volume Properties
  Accessible surface: 532.268  Positive charged surface: 358.016  Negative charged surface: 174.252  Volume: 285.5
  Hydrophobic surface: 484.257  Hydrophilic surface: 48.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00097308
ASINEX-ZINC00241456