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IBS-ZINC02160899

 MMsINC code: MMs01797623
Type: Ionized
Formula: C21H20N3O4-
SMILES:   O=C1N(C=Nc2c1cccc2)CCCC(=O)NC(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C21H21N3O4/c25-19(23-18(21(27)28)13-15-7-2-1-3-8-15)11-6-12-24-14-22-17-10-5-4-9-16(17)20(24)26/h1-5,7-10,14,18H,6,11-13H2,(H,23,25)(H,27,28)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.408 g/mol  logS: -4.32366  SlogP: 1.05977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618714  Sterimol/B1: 2.32035  Sterimol/B2: 3.2536  Sterimol/B3: 3.84753
  Sterimol/B4: 8.29263  Sterimol/L: 18.1803 
 
 Surface and Volume Properties
  Accessible surface: 645.291  Positive charged surface: 379.288  Negative charged surface: 266.003  Volume: 358.25
  Hydrophobic surface: 466.875  Hydrophilic surface: 178.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01797622
IBS-ZINC02160899