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ENAMINE-ZINC03510308

 MMsINC code: MMs01482324
Type: Neutral
Formula: C17H20N4O5
SMILES:   O=C1N(N=C(c2c1cccc2)C(O)=O)CC(=O)NC(=O)NCCC(C)C
InChI:   InChI=1/C17H20N4O5/c1-10(2)7-8-18-17(26)19-13(22)9-21-15(23)12-6-4-3-5-11(12)14(20-21)16(24)25/h3-6,10H,7-9H2,1-2H3,(H,24,25)(H2,18,19,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.37 g/mol  logS: -4.04182  SlogP: 0.803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439544  Sterimol/B1: 2.21969  Sterimol/B2: 4.8854  Sterimol/B3: 5.29564
  Sterimol/B4: 5.76863  Sterimol/L: 19.9228 
 
 Surface and Volume Properties
  Accessible surface: 629.687  Positive charged surface: 406.835  Negative charged surface: 222.852  Volume: 325.625
  Hydrophobic surface: 346.074  Hydrophilic surface: 283.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01482325
ENAMINE-ZINC03510308