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IBS-ZINC00529392

 MMsINC code: MMs01747210
Type: Tautomer
Formula: C21H24N4
SMILES:   n1c2c(n(CC)c1C=C1N(c3c(N1CC)cccc3)CC)cccc2
InChI:   InChI=1/C21H24N4/c1-4-23-17-12-8-7-11-16(17)22-20(23)15-21-24(5-2)18-13-9-10-14-19(18)25(21)6-3/h7-15H,4-6H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.451 g/mol  logS: -4.91093  SlogP: 4.9874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843858  Sterimol/B1: 2.03385  Sterimol/B2: 2.82914  Sterimol/B3: 5.23594
  Sterimol/B4: 7.62176  Sterimol/L: 15.8704 
 
 Surface and Volume Properties
  Accessible surface: 572.686  Positive charged surface: 371.174  Negative charged surface: 201.512  Volume: 345.75
  Hydrophobic surface: 486.861  Hydrophilic surface: 85.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01747209
IBS-ZINC00529392