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ASINEX-ZINC01358629

 MMsINC code: MMs00245263
Type: Neutral
Formula: C18H24N4O2
SMILES:   O1CCN(CC1)C(=O)N1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C18H24N4O2/c1-13-2-3-15-16(12-13)20-17(19-15)14-4-6-21(7-5-14)18(23)22-8-10-24-11-9-22/h2-3,12,14H,4-11H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.416 g/mol  logS: -2.66558  SlogP: 2.50292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564811  Sterimol/B1: 3.85162  Sterimol/B2: 4.06389  Sterimol/B3: 4.18694
  Sterimol/B4: 4.37168  Sterimol/L: 18.6644 
 
 Surface and Volume Properties
  Accessible surface: 587.293  Positive charged surface: 437.371  Negative charged surface: 149.922  Volume: 318.75
  Hydrophobic surface: 506.057  Hydrophilic surface: 81.236
 
 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: no related molecules available.