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ENAMINE-ZINC03206051

 MMsINC code: MMs01305962
Type: Tautomer
Formula: C23H22N4
SMILES:   n12c(nc3c1cccc3)-c1c(NC2c2cc(n(c2C)C2CC2)C)cccc1
InChI:   InChI=1/C23H22N4/c1-14-13-18(15(2)26(14)16-11-12-16)23-24-19-8-4-3-7-17(19)22-25-20-9-5-6-10-21(20)27(22)23/h3-10,13,16,23-24H,11-12H2,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.457 g/mol  logS: -5.49457  SlogP: 5.61994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193929  Sterimol/B1: 2.22912  Sterimol/B2: 3.02569  Sterimol/B3: 4.76266
  Sterimol/B4: 11.1318  Sterimol/L: 13.8799 
 
 Surface and Volume Properties
  Accessible surface: 593.569  Positive charged surface: 364.408  Negative charged surface: 229.161  Volume: 357.25
  Hydrophobic surface: 511.573  Hydrophilic surface: 81.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Parent related molecule:


MMs01305961
ENAMINE-ZINC03206051