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CHEMDIV-ZINC00542689

 MMsINC code: MMs00855063
Type: Neutral
Formula: C21H18N3+
SMILES:   [nH+]1c-2n(c3c1cccc3)C(Nc1c-2cccc1)(C)c1ccccc1
InChI:   InChI=1/C21H17N3/c1-21(15-9-3-2-4-10-15)23-17-12-6-5-11-16(17)20-22-18-13-7-8-14-19(18)24(20)21/h2-14,23H,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.396 g/mol  logS: -6.45623  SlogP: 4.5804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21788  Sterimol/B1: 1.99213  Sterimol/B2: 4.3304  Sterimol/B3: 7.06633
  Sterimol/B4: 7.11206  Sterimol/L: 12.8364 
 
 Surface and Volume Properties
  Accessible surface: 533.076  Positive charged surface: 320.264  Negative charged surface: 212.811  Volume: 318.125
  Hydrophobic surface: 475.332  Hydrophilic surface: 57.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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: 0
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Ions/Tautomers related molecules


MMs00855064
CHEMDIV-ZINC00542689