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ASINEX-ZINC01330476

 MMsINC code: MMs00237276
Type: Tautomer
Formula: C22H27N5
SMILES:   n1nnn(CCc2ccccc2)c1C(N1CCC(CC1)C)c1ccccc1
InChI:   InChI=1/C22H27N5/c1-18-12-15-26(16-13-18)21(20-10-6-3-7-11-20)22-23-24-25-27(22)17-14-19-8-4-2-5-9-19/h2-11,18,21H,12-17H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.493 g/mol  logS: -3.79938  SlogP: 4.09897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198653  Sterimol/B1: 2.48233  Sterimol/B2: 4.13109  Sterimol/B3: 6.19204
  Sterimol/B4: 10.5152  Sterimol/L: 15.416 
 
 Surface and Volume Properties
  Accessible surface: 634.198  Positive charged surface: 377.794  Negative charged surface: 223.489  Volume: 373.125
  Hydrophobic surface: 581.045  Hydrophilic surface: 53.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Parent related molecule:


MMs00237275
ASINEX-ZINC01330476