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ASINEX-ZINC04875019

 MMsINC code: MMs00391993
Type: Tautomer
Formula: C24H32N6
SMILES:   n1nnn(CCC(C)C)c1CN1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H32N6/c1-20(2)13-14-30-23(25-26-27-30)19-28-15-17-29(18-16-28)24(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,20,24H,13-19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.562 g/mol  logS: -4.07469  SlogP: 4.2547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161045  Sterimol/B1: 2.75605  Sterimol/B2: 5.70762  Sterimol/B3: 6.18419
  Sterimol/B4: 7.62298  Sterimol/L: 17.0343 
 
 Surface and Volume Properties
  Accessible surface: 707.497  Positive charged surface: 439.527  Negative charged surface: 233.885  Volume: 419.875
  Hydrophobic surface: 609.835  Hydrophilic surface: 97.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00391992
ASINEX-ZINC04875019