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CHEMBRIDGE-ZINC00541317

 MMsINC code: MMs00631685
Type: Tautomer
Formula: C21H18N4
SMILES:   n12c(nc3c1cccc3)-c1c(N(CC)C2c2ncccc2)cccc1
InChI:   InChI=1/C21H18N4/c1-2-24-18-12-5-3-9-15(18)20-23-16-10-4-6-13-19(16)25(20)21(24)17-11-7-8-14-22-17/h3-14,21H,2H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.403 g/mol  logS: -5.33112  SlogP: 4.5806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132755  Sterimol/B1: 2.50313  Sterimol/B2: 2.87825  Sterimol/B3: 5.51148
  Sterimol/B4: 8.59551  Sterimol/L: 13.3912 
 
 Surface and Volume Properties
  Accessible surface: 548.292  Positive charged surface: 332.697  Negative charged surface: 215.595  Volume: 322.5
  Hydrophobic surface: 501.557  Hydrophilic surface: 46.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Parent related molecule:


MMs00631684
CHEMBRIDGE-ZINC00541317