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CHEMDIV-ZINC02501318

 MMsINC code: MMs00882480
Type: Tautomer
Formula: C20H22N4
SMILES:   n1nc(N2CCN(CC2)C)c2c(cccc2)c1-c1ccc(cc1)C
InChI:   InChI=1/C20H22N4/c1-15-7-9-16(10-8-15)19-17-5-3-4-6-18(17)20(22-21-19)24-13-11-23(2)12-14-24/h3-10H,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.424 g/mol  logS: -5.15194  SlogP: 3.35702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486856  Sterimol/B1: 2.94826  Sterimol/B2: 3.55747  Sterimol/B3: 3.67472
  Sterimol/B4: 7.05332  Sterimol/L: 17.8585 
 
 Surface and Volume Properties
  Accessible surface: 586.549  Positive charged surface: 400.168  Negative charged surface: 173.713  Volume: 324.25
  Hydrophobic surface: 540.504  Hydrophilic surface: 46.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00882479
CHEMDIV-ZINC02501318