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IBS-ZINC05219176

 MMsINC code: MMs01932548
Type: Neutral
Formula: C17H20N4O2
SMILES:   o1c2c(nc(nc2N2CCN(CC2)CCO)C)c2c1cccc2
InChI:   InChI=1/C17H20N4O2/c1-12-18-15-13-4-2-3-5-14(13)23-16(15)17(19-12)21-8-6-20(7-9-21)10-11-22/h2-5,22H,6-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.373 g/mol  logS: -3.6237  SlogP: 1.79872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523278  Sterimol/B1: 2.00273  Sterimol/B2: 3.43551  Sterimol/B3: 4.04158
  Sterimol/B4: 9.61261  Sterimol/L: 16.0755 
 
 Surface and Volume Properties
  Accessible surface: 569.085  Positive charged surface: 425.681  Negative charged surface: 137.318  Volume: 299
  Hydrophobic surface: 464.846  Hydrophilic surface: 104.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01932549
IBS-ZINC05219176