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IBS-ZINC02129741

 MMsINC code: MMs01792421
Type: Neutral
Formula: C17H21N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(C(C)C)C(=O)NCCCC(O)=O
InChI:   InChI=1/C17H21N3O4/c1-11(2)15(16(23)18-9-5-8-14(21)22)20-10-19-13-7-4-3-6-12(13)17(20)24/h3-4,6-7,10-11,15H,5,8-9H2,1-2H3,(H,18,23)(H,21,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.372 g/mol  logS: -2.96459  SlogP: 1.8078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071772  Sterimol/B1: 2.69577  Sterimol/B2: 3.84402  Sterimol/B3: 3.89931
  Sterimol/B4: 6.93729  Sterimol/L: 18.5418 
 
 Surface and Volume Properties
  Accessible surface: 584.326  Positive charged surface: 365.868  Negative charged surface: 218.458  Volume: 313.625
  Hydrophobic surface: 367.877  Hydrophilic surface: 216.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01792422
IBS-ZINC02129741