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ENAMINE-ZINC04123462

 MMsINC code: MMs01531345
Type: Tautomer
Formula: C21H20N4
SMILES:   [nH]1c2c(cccc2)c(C(Nc2nccc(c2)C)c2ncccc2)c1C
InChI:   InChI=1/C21H20N4/c1-14-10-12-23-19(13-14)25-21(18-9-5-6-11-22-18)20-15(2)24-17-8-4-3-7-16(17)20/h3-13,21,24H,1-2H3,(H,23,25)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.419 g/mol  logS: -3.74225  SlogP: 4.87174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315718  Sterimol/B1: 4.25745  Sterimol/B2: 4.58466  Sterimol/B3: 5.84422
  Sterimol/B4: 6.4756  Sterimol/L: 14.7901 
 
 Surface and Volume Properties
  Accessible surface: 598.829  Positive charged surface: 383.571  Negative charged surface: 212.199  Volume: 334.375
  Hydrophobic surface: 544.084  Hydrophilic surface: 54.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01531344
ENAMINE-ZINC04123462