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ASINEX-ZINC04860144

 MMsINC code: MMs00387155
Type: Tautomer
Formula: C25H33N5
SMILES:   n1nnn(CCc2ccccc2)c1C(N1CCC(CC1)Cc1ccccc1)C(C)C
InChI:   InChI=1/C25H33N5/c1-20(2)24(25-26-27-28-30(25)18-15-21-9-5-3-6-10-21)29-16-13-23(14-17-29)19-22-11-7-4-8-12-22/h3-12,20,23-24H,13-19H2,1-2H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.574 g/mol  logS: -4.26439  SlogP: 4.92944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934728  Sterimol/B1: 2.87952  Sterimol/B2: 4.34311  Sterimol/B3: 5.02306
  Sterimol/B4: 7.22337  Sterimol/L: 19.7936 
 
 Surface and Volume Properties
  Accessible surface: 695.039  Positive charged surface: 412.829  Negative charged surface: 250.305  Volume: 423.375
  Hydrophobic surface: 629.554  Hydrophilic surface: 65.485
 
 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:


MMs00387154
ASINEX-ZINC04860144