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OAKWOOD-ZINC02541360

 MMsINC code: MMs02545610
Type: Neutral
Formula: C14H18N4O2
SMILES:   O(C)c1cc2c(ncnc2N2CCNCC2)cc1OC
InChI:   InChI=1/C14H18N4O2/c1-19-12-7-10-11(8-13(12)20-2)16-9-17-14(10)18-5-3-15-4-6-18/h7-9,15H,3-6H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.324 g/mol  logS: -2.38963  SlogP: 1.0566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828819  Sterimol/B1: 2.5263  Sterimol/B2: 3.57388  Sterimol/B3: 3.58421
  Sterimol/B4: 9.2523  Sterimol/L: 14.6905 
 
 Surface and Volume Properties
  Accessible surface: 500.542  Positive charged surface: 437.503  Negative charged surface: 59.0394  Volume: 264.5
  Hydrophobic surface: 381.2  Hydrophilic surface: 119.342
 
 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


MMs02545611
OAKWOOD-ZINC02541360