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IBS-ZINC02136159

 MMsINC code: MMs01793925
Type: Neutral
Formula: C21H21N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(Cc1ccccc1)C(=O)NCCCC(O)=O
InChI:   InChI=1/C21H21N3O4/c25-19(26)11-6-12-22-20(27)18(13-15-7-2-1-3-8-15)24-14-23-17-10-5-4-9-16(17)21(24)28/h1-5,7-10,14,18H,6,11-13H2,(H,22,27)(H,25,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.06321  SlogP: 2.39447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661876  Sterimol/B1: 2.47779  Sterimol/B2: 3.4943  Sterimol/B3: 4.10187
  Sterimol/B4: 9.16678  Sterimol/L: 18.5824 
 
 Surface and Volume Properties
  Accessible surface: 648.059  Positive charged surface: 388.814  Negative charged surface: 259.245  Volume: 355.25
  Hydrophobic surface: 469.051  Hydrophilic surface: 179.008
 
 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


MMs01793926
IBS-ZINC02136159