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CHEMDIV-ZINC02254112

 MMsINC code: MMs00872505
Type: Tautomer
Formula: C23H22N4
SMILES:   n12c(nc3c1cccc3)-c1c(N(C)C2c2ccc(N(C)C)cc2)cccc1
InChI:   InChI=1/C23H22N4/c1-25(2)17-14-12-16(13-15-17)23-26(3)20-10-6-4-8-18(20)22-24-19-9-5-7-11-21(19)27(22)23/h4-15,23H,1-3H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.457 g/mol  logS: -6.03654  SlogP: 4.8615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896834  Sterimol/B1: 2.28697  Sterimol/B2: 3.37057  Sterimol/B3: 5.21069
  Sterimol/B4: 8.91316  Sterimol/L: 16.3407 
 
 Surface and Volume Properties
  Accessible surface: 604.183  Positive charged surface: 416.523  Negative charged surface: 187.66  Volume: 357.5
  Hydrophobic surface: 578.653  Hydrophilic surface: 25.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00872504
CHEMDIV-ZINC02254112