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IBS-ZINC02311352

 MMsINC code: MMs01829540
Type: Neutral
Formula: C16H22N6O5
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC)N1CCN(CC1)C(=O)CCC(O)=O)C
InChI:   InChI=1/C16H22N6O5/c1-3-22-12-13(19(2)16(27)18-14(12)26)17-15(22)21-8-6-20(7-9-21)10(23)4-5-11(24)25/h3-9H2,1-2H3,(H,24,25)(H,18,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.389 g/mol  logS: -1.62578  SlogP: -0.0176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783569  Sterimol/B1: 2.47657  Sterimol/B2: 3.22191  Sterimol/B3: 4.86676
  Sterimol/B4: 8.22112  Sterimol/L: 18.1254 
 
 Surface and Volume Properties
  Accessible surface: 605.868  Positive charged surface: 447.803  Negative charged surface: 158.065  Volume: 333.375
  Hydrophobic surface: 318.944  Hydrophilic surface: 286.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01829541
IBS-ZINC02311352