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ASINEX-ZINC00180632

 MMsINC code: MMs00086066
Type: Neutral
Formula: C15H24N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCC(C)C)N1CCNCC1)C
InChI:   InChI=1/C15H24N6O2/c1-10(2)4-7-21-11-12(19(3)15(23)18-13(11)22)17-14(21)20-8-5-16-6-9-20/h10,16H,4-9H2,1-3H3,(H,18,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.397 g/mol  logS: -2.79867  SlogP: 0.9048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153461  Sterimol/B1: 2.83901  Sterimol/B2: 4.09698  Sterimol/B3: 4.36915
  Sterimol/B4: 8.94664  Sterimol/L: 13.7809 
 
 Surface and Volume Properties
  Accessible surface: 559.707  Positive charged surface: 452.308  Negative charged surface: 107.399  Volume: 307.375
  Hydrophobic surface: 357.778  Hydrophilic surface: 201.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00086067
ASINEX-ZINC00180632