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CHEMDIV-ZINC06745420

 MMsINC code: MMs01008920
Type: Tautomer
Formula: C22H19N3
SMILES:   [nH]1c(c(nc1-c1cccnc1)-c1cc(ccc1C)C)-c1ccccc1
InChI:   InChI=1/C22H19N3/c1-15-10-11-16(2)19(13-15)21-20(17-7-4-3-5-8-17)24-22(25-21)18-9-6-12-23-14-18/h3-14H,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.415 g/mol  logS: -7.15482  SlogP: 5.42254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993395  Sterimol/B1: 2.48168  Sterimol/B2: 4.3224  Sterimol/B3: 5.74495
  Sterimol/B4: 7.58069  Sterimol/L: 15.8266 
 
 Surface and Volume Properties
  Accessible surface: 588.308  Positive charged surface: 372.162  Negative charged surface: 216.146  Volume: 334.75
  Hydrophobic surface: 553.886  Hydrophilic surface: 34.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01008919
CHEMDIV-ZINC06745420