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IBS-ZINC02204570

 MMsINC code: MMs01801919
Type: Neutral
Formula: C17H20N4O3
SMILES:   O1Cc2c(nc3oc4c(ncnc4NCCOC)c3c2)CC1(C)C
InChI:   InChI=1/C17H20N4O3/c1-17(2)7-12-10(8-23-17)6-11-13-14(24-16(11)21-12)15(20-9-19-13)18-4-5-22-3/h6,9H,4-5,7-8H2,1-3H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.372 g/mol  logS: -4.41268  SlogP: 2.94697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282644  Sterimol/B1: 2.63504  Sterimol/B2: 2.90573  Sterimol/B3: 3.88266
  Sterimol/B4: 7.84674  Sterimol/L: 18.0495 
 
 Surface and Volume Properties
  Accessible surface: 588.63  Positive charged surface: 464.432  Negative charged surface: 118.23  Volume: 309.75
  Hydrophobic surface: 392.673  Hydrophilic surface: 195.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.