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PUBCHEM-ZINC05720730

 MMsINC code: MMs03358385
Type: Neutral
Formula: C18H24N4O4
SMILES:   O1CCN(CC1)CCc1nc(NC(C(O)C)C(O)=O)c2c(n1)cccc2
InChI:   InChI=1/C18H24N4O4/c1-12(23)16(18(24)25)21-17-13-4-2-3-5-14(13)19-15(20-17)6-7-22-8-10-26-11-9-22/h2-5,12,16,23H,6-11H2,1H3,(H,24,25)(H,19,20,21)/t12-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.414 g/mol  logS: -2.41887  SlogP: 0.75037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105574  Sterimol/B1: 2.51358  Sterimol/B2: 4.1801  Sterimol/B3: 5.5774
  Sterimol/B4: 8.72816  Sterimol/L: 14.58 
 
 Surface and Volume Properties
  Accessible surface: 616.07  Positive charged surface: 435.488  Negative charged surface: 176.779  Volume: 339.25
  Hydrophobic surface: 432.328  Hydrophilic surface: 183.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.