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CHEMBRIDGE-ZINC02396247

 MMsINC code: MMs00708736
Type: Neutral
Formula: C18H28N6O4
SMILES:   O1CCN(CC1)Cc1nc2N(C)C(=O)N(C)C(=O)c2n1CCN1CCOCC1
InChI:   InChI=1/C18H28N6O4/c1-20-16-15(17(25)21(2)18(20)26)24(4-3-22-5-9-27-10-6-22)14(19-16)13-23-7-11-28-12-8-23/h3-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.46 g/mol  logS: -0.87245  SlogP: 0.2221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118511  Sterimol/B1: 3.64879  Sterimol/B2: 3.78596  Sterimol/B3: 5.35413
  Sterimol/B4: 7.49467  Sterimol/L: 14.5706 
 
 Surface and Volume Properties
  Accessible surface: 629.454  Positive charged surface: 558.914  Negative charged surface: 70.5397  Volume: 368
  Hydrophobic surface: 521.04  Hydrophilic surface: 108.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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


MMs00708737
CHEMBRIDGE-ZINC02396247