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IBS-ZINC02128553

 MMsINC code: MMs01792053
Type: Neutral
Formula: C19H23N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(C(CC)C)C(=O)N1CCCC1C(O)=O
InChI:   InChI=1/C19H23N3O4/c1-3-12(2)16(18(24)21-10-6-9-15(21)19(25)26)22-11-20-14-8-5-4-7-13(14)17(22)23/h4-5,7-8,11-12,15-16H,3,6,9-10H2,1-2H3,(H,25,26)/t12-,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.41 g/mol  logS: -3.84251  SlogP: 2.2925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132844  Sterimol/B1: 2.89397  Sterimol/B2: 3.77788  Sterimol/B3: 4.06191
  Sterimol/B4: 8.63767  Sterimol/L: 15.2215 
 
 Surface and Volume Properties
  Accessible surface: 571.746  Positive charged surface: 361.051  Negative charged surface: 210.696  Volume: 334.75
  Hydrophobic surface: 404.382  Hydrophilic surface: 167.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01792054
IBS-ZINC02128553