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BACHEM-ZINC01576078

MMsINC code: MMs00482264

Type: Neutral
Formula: C₂₂H₂₃N₃O₅

SMILES:

O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C(O)=O)C

InChI:

InChI=1/C22H23N3O5/c1-14(21(27)28)24-20(26)19(11-16-12-23-18-10-6-5-9-17(16)18)25-22(29)30-13-15-7-3-2-4-8-15/h2-10,12,14,19,23H,11,13H2,1H3,(H,24,26)(H,25,29)(H,27,28)/t14-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5063 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.442 g/mol	logS: -4.22272	SlogP: 2.86107	Reactive groups: 0

Topological Properties
Globularity: 0.0743206	Sterimol/B1: 2.90937	Sterimol/B2: 2.96019	Sterimol/B3: 4.51645
Sterimol/B4: 10.0402	Sterimol/L: 18.2507

Surface and Volume Properties
Accessible surface: 704.819	Positive charged surface: 419.257	Negative charged surface: 282.685	Volume: 383.75
Hydrophobic surface: 477.372	Hydrophilic surface: 227.447

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00482265
BACHEM-ZINC01576078