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IFLAB-ZINC00076491

 MMsINC code: MMs01973127
Type: Tautomer
Formula: C21H19N3
SMILES:   [nH]1c2c(cccc2)c(C(Nc2ncccc2)c2ccccc2)c1C
InChI:   InChI=1/C21H19N3/c1-15-20(17-11-5-6-12-18(17)23-15)21(16-9-3-2-4-10-16)24-19-13-7-8-14-22-19/h2-14,21,23H,1H3,(H,22,24)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.404 g/mol  logS: -4.37355  SlogP: 5.16832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.378991  Sterimol/B1: 2.2333  Sterimol/B2: 4.5381  Sterimol/B3: 6.71473
  Sterimol/B4: 8.37193  Sterimol/L: 14.3328 
 
 Surface and Volume Properties
  Accessible surface: 555.824  Positive charged surface: 332.355  Negative charged surface: 220.614  Volume: 320.75
  Hydrophobic surface: 500.426  Hydrophilic surface: 55.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Parent related molecule:


MMs01973126
IFLAB-ZINC00076491