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CHEMDIV-ZINC06800217

 MMsINC code: MMs01028714
Type: Neutral
Formula: C20H26N4O2
SMILES:   o1nc(nc1CCC(=O)Nc1ccc(cc1)C(C)C)C=1CCN(CC=1)C
InChI:   InChI=1/C20H26N4O2/c1-14(2)15-4-6-17(7-5-15)21-18(25)8-9-19-22-20(23-26-19)16-10-12-24(3)13-11-16/h4-7,10,14H,8-9,11-13H2,1-3H3,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.454 g/mol  logS: -4.16525  SlogP: 3.48317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024713  Sterimol/B1: 2.41321  Sterimol/B2: 3.00974  Sterimol/B3: 4.01434
  Sterimol/B4: 5.76886  Sterimol/L: 22.7996 
 
 Surface and Volume Properties
  Accessible surface: 677.46  Positive charged surface: 491.707  Negative charged surface: 185.753  Volume: 358.25
  Hydrophobic surface: 524.994  Hydrophilic surface: 152.466
 
 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


MMs01028715
CHEMDIV-ZINC06800217