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ASINEX-ZINC01802467

 MMsINC code: MMs00257929
Type: Neutral
Formula: C13H21N5O4
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCOC)NCCCOC)C
InChI:   InChI=1/C13H21N5O4/c1-17-10-9(11(19)16-13(17)20)18(6-8-22-3)12(15-10)14-5-4-7-21-2/h4-8H2,1-3H3,(H,14,15)(H,16,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.1657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.342 g/mol  logS: -1.67957  SlogP: 0.5439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465432  Sterimol/B1: 2.32855  Sterimol/B2: 2.57155  Sterimol/B3: 3.82966
  Sterimol/B4: 11.5328  Sterimol/L: 16.2053 
 
 Surface and Volume Properties
  Accessible surface: 586.584  Positive charged surface: 496.634  Negative charged surface: 89.9493  Volume: 288.125
  Hydrophobic surface: 418.876  Hydrophilic surface: 167.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.