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PUBCHEM-ZINC05141713

 MMsINC code: MMs03213362
Type: Neutral
Formula: C17H20N4O
SMILES:   O=C1N(c2c(Nc3ncccc13)cccc2)CC(N(C)C)C
InChI:   InChI=1/C17H20N4O/c1-12(20(2)3)11-21-15-9-5-4-8-14(15)19-16-13(17(21)22)7-6-10-18-16/h4-10,12H,11H2,1-3H3,(H,18,19)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.374 g/mol  logS: -2.50192  SlogP: 2.7355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153365  Sterimol/B1: 2.3344  Sterimol/B2: 2.75895  Sterimol/B3: 4.34049
  Sterimol/B4: 8.32382  Sterimol/L: 14.348 
 
 Surface and Volume Properties
  Accessible surface: 514.929  Positive charged surface: 373.012  Negative charged surface: 141.916  Volume: 294.125
  Hydrophobic surface: 440.273  Hydrophilic surface: 74.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03213363
PUBCHEM-ZINC05141713