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ASINEX-ZINC04907275

 MMsINC code: MMs00402125
Type: Neutral
Formula: C16H20N4O3
SMILES:   O1CCN(CC1)CCNC(=O)Nc1cnc2c(cccc2)c1O
InChI:   InChI=1/C16H20N4O3/c21-15-12-3-1-2-4-13(12)18-11-14(15)19-16(22)17-5-6-20-7-9-23-10-8-20/h1-4,11H,5-10H2,(H,18,21)(H2,17,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.361 g/mol  logS: -1.84415  SlogP: 1.3941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179534  Sterimol/B1: 2.89612  Sterimol/B2: 3.44595  Sterimol/B3: 3.62139
  Sterimol/B4: 4.71897  Sterimol/L: 19.1599 
 
 Surface and Volume Properties
  Accessible surface: 576.084  Positive charged surface: 436.088  Negative charged surface: 134.255  Volume: 296.5
  Hydrophobic surface: 435.055  Hydrophilic surface: 141.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00402126
ASINEX-ZINC04907275