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ASINEX-ZINC04316491

 MMsINC code: MMs00325236
Type: Neutral
Formula: C20H26N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1)N1CCN(CC1)CCC)C
InChI:   InChI=1/C20H26N6O2/c1-3-9-24-10-12-25(13-11-24)19-21-17-16(18(27)22-20(28)23(17)2)26(19)14-15-7-5-4-6-8-15/h4-8H,3,9-14H2,1-2H3,(H,22,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.468 g/mol  logS: -3.66708  SlogP: 2.0294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091231  Sterimol/B1: 3.60358  Sterimol/B2: 3.87491  Sterimol/B3: 5.76827
  Sterimol/B4: 7.37962  Sterimol/L: 16.5927 
 
 Surface and Volume Properties
  Accessible surface: 638.404  Positive charged surface: 474.836  Negative charged surface: 163.568  Volume: 368.875
  Hydrophobic surface: 469.282  Hydrophilic surface: 169.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs00325237
ASINEX-ZINC04316491