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CHEMDIV-ZINC00542689

 MMsINC code: MMs00855064
Type: Tautomer
Formula: C21H17N3
SMILES:   n12c(nc3c1cccc3)-c1c(NC2(C)c2ccccc2)cccc1
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/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.388 g/mol  logS: -6.48062  SlogP: 5.1613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24438  Sterimol/B1: 2.14142  Sterimol/B2: 4.82495  Sterimol/B3: 6.22027
  Sterimol/B4: 6.36986  Sterimol/L: 13.7426 
 
 Surface and Volume Properties
  Accessible surface: 527.654  Positive charged surface: 297.539  Negative charged surface: 230.116  Volume: 311.5
  Hydrophobic surface: 480.781  Hydrophilic surface: 46.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00855063
CHEMDIV-ZINC00542689