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ASINEX-ZINC02206621

 MMsINC code: MMs00265255
Type: Neutral
Formula: C14H20N4O
SMILES:   O1CCN(CC1)CCCNc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C14H20N4O/c1-2-5-13-12(4-1)16-14(17-13)15-6-3-7-18-8-10-19-11-9-18/h1-2,4-5H,3,6-11H2,(H2,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.341 g/mol  logS: -2.59392  SlogP: 1.6971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226475  Sterimol/B1: 2.94292  Sterimol/B2: 2.97263  Sterimol/B3: 3.29251
  Sterimol/B4: 4.70799  Sterimol/L: 17.7751 
 
 Surface and Volume Properties
  Accessible surface: 533.787  Positive charged surface: 405.638  Negative charged surface: 128.149  Volume: 262.125
  Hydrophobic surface: 436.102  Hydrophilic surface: 97.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00265256
ASINEX-ZINC02206621