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NCID-ZINC05543801

MMsINC code: MMs02473118

Type: Ionized
Formula: C₂₀H₂₀N₃O₄-

SMILES:

O=C1N(CCC1c1cc([nH]c1C(=O)\C=C(/N)\C)C(=O)[O-])Cc1ccccc1

InChI:

InChI=1/C20H21N3O4/c1-12(21)9-17(24)18-15(10-16(22-18)20(26)27)14-7-8-23(19(14)25)11-13-5-3-2-4-6-13/h2-6,9-10,14,22H,7-8,11,21H2,1H3,(H,26,27)/p-1/b12-9+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3487 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 366.397 g/mol	logS: -3.03347	SlogP: 1.2059	Reactive groups: 1

Topological Properties
Globularity: 0.0850466	Sterimol/B1: 2.35066	Sterimol/B2: 3.38741	Sterimol/B3: 5.27619
Sterimol/B4: 10.0579	Sterimol/L: 16.5443

Surface and Volume Properties
Accessible surface: 630.997	Positive charged surface: 368.574	Negative charged surface: 262.423	Volume: 347
Hydrophobic surface: 403.862	Hydrophilic surface: 227.135

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02473115
NCID-ZINC05543801