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ASINEX-ZINC01792525

 MMsINC code: MMs00257584
Type: Neutral
Formula: C14H20N4O3
SMILES:   O1CCN(CC1)CCCNC(=O)c1ccc(nc1)\C=N\O
InChI:   InChI=1/C14H20N4O3/c19-14(12-2-3-13(11-17-20)16-10-12)15-4-1-5-18-6-8-21-9-7-18/h2-3,10-11,20H,1,4-9H2,(H,15,19)/b17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.339 g/mol  logS: -0.63826  SlogP: 0.3418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208008  Sterimol/B1: 2.76153  Sterimol/B2: 3.0183  Sterimol/B3: 3.35774
  Sterimol/B4: 6.83905  Sterimol/L: 18.9542 
 
 Surface and Volume Properties
  Accessible surface: 564.659  Positive charged surface: 434.627  Negative charged surface: 130.031  Volume: 280.25
  Hydrophobic surface: 390.204  Hydrophilic surface: 174.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00257585
ASINEX-ZINC01792525