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PUBCHEM-ZINC06911547

MMsINC code: MMs03901237

Type: Ionized
Formula: C₂₂H₂₂N₃O₅-

SMILES:

O(C)c1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)NC(C(=O)[O-])c1ccccc1)C

InChI:

InChI=1/C22H23N3O5/c1-13(20(26)24-19(22(28)29)14-7-5-4-6-8-14)23-21(27)18-12-15-11-16(30-3)9-10-17(15)25(18)2/h4-13,19H,1-3H3,(H,23,27)(H,24,26)(H,28,29)/p-1/t13-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3847 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 408.434 g/mol	logS: -4.44219	SlogP: 1.3673	Reactive groups: 0

Topological Properties
Globularity: 0.0545538	Sterimol/B1: 3.0588	Sterimol/B2: 3.53476	Sterimol/B3: 5.8901
Sterimol/B4: 7.25998	Sterimol/L: 19.0796

Surface and Volume Properties
Accessible surface: 698.5	Positive charged surface: 416.926	Negative charged surface: 275.984	Volume: 386.5
Hydrophobic surface: 520.59	Hydrophilic surface: 177.91

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03901236
PUBCHEM-ZINC06911547