MMsINC Database Search


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MMsINC code: MMs00301925

Type: Ionized
Formula: C₂₀H₂₂N₃O₄+

SMILES:

O1CC[NH+](CC1)CCNC(=O)CN1C(=O)c2c3c(cccc3ccc2)C1=O

InChI:

InChI=1/C20H21N3O4/c24-17(21-7-8-22-9-11-27-12-10-22)13-23-19(25)15-5-1-3-14-4-2-6-16(18(14)15)20(23)26/h1-6H,7-13H2,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0179 kcal/mol

Physical Properties
Molecular Weight: 368.413 g/mol	logS: -4.15016	SlogP: -0.5329	Reactive groups: 0

Topological Properties
Globularity: 0.0741921	Sterimol/B1: 2.52181	Sterimol/B2: 3.54154	Sterimol/B3: 4.98008
Sterimol/B4: 7.58443	Sterimol/L: 18.078

Surface and Volume Properties
Accessible surface: 620.261	Positive charged surface: 430.457	Negative charged surface: 179.452	Volume: 347
Hydrophobic surface: 485.356	Hydrophilic surface: 134.905

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs00301924
ASINEX-ZINC04070875