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IBS-ZINC02136226

 MMsINC code: MMs01793935
Type: Neutral
Formula: C17H21N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)CCC(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C17H21N3O4/c1-3-11(2)15(17(23)24)19-14(21)8-9-20-10-18-13-7-5-4-6-12(13)16(20)22/h4-7,10-11,15H,3,8-9H2,1-2H3,(H,19,21)(H,23,24)/t11-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.372 g/mol  logS: -3.27804  SlogP: 1.8078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627253  Sterimol/B1: 2.53257  Sterimol/B2: 3.31616  Sterimol/B3: 4.24485
  Sterimol/B4: 7.53039  Sterimol/L: 17.6584 
 
 Surface and Volume Properties
  Accessible surface: 588.519  Positive charged surface: 370.421  Negative charged surface: 218.099  Volume: 314.25
  Hydrophobic surface: 374.317  Hydrophilic surface: 214.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01793936
IBS-ZINC02136226