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IBS-ZINC02135685

 MMsINC code: MMs01793864
Type: Ionized
Formula: C22H22N3O4-
SMILES:   O=C1N(C=Nc2c1cccc2)C(C(=O)NC(C(CC)C)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C22H23N3O4/c1-3-14(2)18(22(28)29)24-20(26)19(15-9-5-4-6-10-15)25-13-23-17-12-8-7-11-16(17)21(25)27/h4-14,18-19H,3H2,1-2H3,(H,24,26)(H,28,29)/p-1/t14-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.435 g/mol  logS: -5.42447  SlogP: 1.9198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14878  Sterimol/B1: 2.09187  Sterimol/B2: 2.69762  Sterimol/B3: 4.60758
  Sterimol/B4: 11.3991  Sterimol/L: 15.2364 
 
 Surface and Volume Properties
  Accessible surface: 646.421  Positive charged surface: 358.714  Negative charged surface: 287.707  Volume: 378.5
  Hydrophobic surface: 468.503  Hydrophilic surface: 177.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01793863
IBS-ZINC02135685