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ASINEX-ZINC04850371

 MMsINC code: MMs00381715
Type: Neutral
Formula: C24H32N6O
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(c1ccccc1)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C24H32N6O/c1-5-24(2,3)30-23(25-26-27-30)22(19-11-7-6-8-12-19)29-17-15-28(16-18-29)20-13-9-10-14-21(20)31-4/h6-14,22H,5,15-18H2,1-4H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.561 g/mol  logS: -3.80501  SlogP: 4.1454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873594  Sterimol/B1: 2.99583  Sterimol/B2: 4.24061  Sterimol/B3: 5.54592
  Sterimol/B4: 7.90345  Sterimol/L: 18.4556 
 
 Surface and Volume Properties
  Accessible surface: 695.252  Positive charged surface: 462.446  Negative charged surface: 199.804  Volume: 421.25
  Hydrophobic surface: 605.37  Hydrophilic surface: 89.882
 
 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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Ions/Tautomers related molecules


MMs00381716
ASINEX-ZINC04850371