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COMGENEX-ZINC04793383

 MMsINC code: MMs01161130
Type: Neutral
Formula: C22H27N5O
SMILES:   O=C(N1CCN(CC1)CC)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C22H27N5O/c1-4-25-12-14-26(15-13-25)22(28)21-16-19(20-6-5-11-24(20)3)23-27(21)18-9-7-17(2)8-10-18/h5-11,16H,4,12-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.492 g/mol  logS: -3.28092  SlogP: 3.32312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094633  Sterimol/B1: 2.76367  Sterimol/B2: 3.43605  Sterimol/B3: 5.00067
  Sterimol/B4: 10.9482  Sterimol/L: 16.5296 
 
 Surface and Volume Properties
  Accessible surface: 669.98  Positive charged surface: 460.214  Negative charged surface: 209.766  Volume: 381.625
  Hydrophobic surface: 586.455  Hydrophilic surface: 83.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01161131
COMGENEX-ZINC04793383