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PUBCHEM-ZINC06595729

MMsINC code: MMs03813904

Type: Tautomer
Formula: C₂₂H₂₁N₃O₄

SMILES:

O(CC)c1ccc(NC(=O)CC(=O)N\N=C\c2c3c(ccc2O)cccc3)cc1

InChI:

InChI=1/C22H21N3O4/c1-2-29-17-10-8-16(9-11-17)24-21(27)13-22(28)25-23-14-19-18-6-4-3-5-15(18)7-12-20(19)26/h3-12,14,26H,2,13H2,1H3,(H,24,27)(H,25,28)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.924 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -5.54212	SlogP: 3.423	Reactive groups: 0

Topological Properties
Globularity: 0.00680494	Sterimol/B1: 2.73096	Sterimol/B2: 3.11867	Sterimol/B3: 3.93785
Sterimol/B4: 5.58381	Sterimol/L: 24.3505

Surface and Volume Properties
Accessible surface: 703.292	Positive charged surface: 442.21	Negative charged surface: 250.237	Volume: 371.625
Hydrophobic surface: 525.029	Hydrophilic surface: 178.263

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

MMs03813900
PUBCHEM-ZINC06595729