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MAYBRIDGE-ZINC00073362

 MMsINC code: MMs02127688
Type: Neutral
Formula: C15H20N4O2
SMILES:   O(C)c1cc(ccc1OC)CCNc1nc(nc(c1)C)N
InChI:   InChI=1/C15H20N4O2/c1-10-8-14(19-15(16)18-10)17-7-6-11-4-5-12(20-2)13(9-11)21-3/h4-5,8-9H,6-7H2,1-3H3,(H3,16,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.351 g/mol  logS: -2.9616  SlogP: 2.03899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123392  Sterimol/B1: 2.39029  Sterimol/B2: 2.42465  Sterimol/B3: 6.1968
  Sterimol/B4: 6.73759  Sterimol/L: 17.2001 
 
 Surface and Volume Properties
  Accessible surface: 570.784  Positive charged surface: 445.174  Negative charged surface: 125.609  Volume: 284.375
  Hydrophobic surface: 412.631  Hydrophilic surface: 158.153
 
 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.