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ASINEX-ZINC00198307

 MMsINC code: MMs00090691
Type: Neutral
Formula: C21H16N3+
SMILES:   [nH+]1c2c([nH]c1-c1c3c([nH]c1-c1ccccc1)cccc3)cccc2
InChI:   InChI=1/C21H15N3/c1-2-8-14(9-3-1)20-19(15-10-4-5-11-16(15)22-20)21-23-17-12-6-7-13-18(17)24-21/h1-13,22H,(H,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.38 g/mol  logS: -7.15093  SlogP: 4.7973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760758  Sterimol/B1: 2.39655  Sterimol/B2: 3.2448  Sterimol/B3: 3.40093
  Sterimol/B4: 10.1403  Sterimol/L: 14.5781 
 
 Surface and Volume Properties
  Accessible surface: 564.495  Positive charged surface: 324.636  Negative charged surface: 234.603  Volume: 310.5
  Hydrophobic surface: 500.078  Hydrophilic surface: 64.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs00090692
ASINEX-ZINC00198307