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ENAMINE-ZINC02632978

MMsINC code: MMs01263556

Type: Ionized
Formula: C₂₃H₁₆N₃O₅-

SMILES:

O(c1cc(NC(=O)CN2N=C(c3c(cccc3)C2=O)C(=O)[O-])ccc1)c1ccccc1

InChI:

InChI=1/C23H17N3O5/c27-20(24-15-7-6-10-17(13-15)31-16-8-2-1-3-9-16)14-26-22(28)19-12-5-4-11-18(19)21(25-26)23(29)30/h1-13H,14H2,(H,24,27)(H,29,30)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.855 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.397 g/mol	logS: -6.12089	SlogP: 2.0274	Reactive groups: 0

Topological Properties
Globularity: 0.0362668	Sterimol/B1: 3.53933	Sterimol/B2: 4.67091	Sterimol/B3: 4.7522
Sterimol/B4: 5.54793	Sterimol/L: 21.3119

Surface and Volume Properties
Accessible surface: 689.814	Positive charged surface: 355.779	Negative charged surface: 334.036	Volume: 373.625
Hydrophobic surface: 508.285	Hydrophilic surface: 181.529

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs01263555
ENAMINE-ZINC02632978