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ASINEX-ZINC04850141

 MMsINC code: MMs00381200
Type: Tautomer
Formula: C24H32N6
SMILES:   n1nnn(C(C)(C)C)c1C(N1CCN(CC1)Cc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C24H32N6/c1-19-10-12-21(13-11-19)22(23-25-26-27-30(23)24(2,3)4)29-16-14-28(15-17-29)18-20-8-6-5-7-9-20/h5-13,22H,14-18H2,1-4H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.562 g/mol  logS: -3.97082  SlogP: 4.31712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107869  Sterimol/B1: 2.42871  Sterimol/B2: 3.72595  Sterimol/B3: 5.03688
  Sterimol/B4: 10.307  Sterimol/L: 17.5203 
 
 Surface and Volume Properties
  Accessible surface: 687.989  Positive charged surface: 434.342  Negative charged surface: 220.901  Volume: 417.75
  Hydrophobic surface: 613.345  Hydrophilic surface: 74.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00381199
ASINEX-ZINC04850141