MMsINC Database Search


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MMsINC code: MMs02473524

Type: Ionized
Formula: C₂₀H₂₄N₃O₄+

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NCCO)ccc2NCC[NH2+]CCO

InChI:

InChI=1/C20H23N3O4/c24-11-9-21-7-8-22-15-5-6-16(23-10-12-25)18-17(15)19(26)13-3-1-2-4-14(13)20(18)27/h1-6,21-25H,7-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.271 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -2.81539	SlogP: -0.1662	Reactive groups: 0

Topological Properties
Globularity: 0.0195021	Sterimol/B1: 2.56194	Sterimol/B2: 2.80069	Sterimol/B3: 2.99297
Sterimol/B4: 11.1555	Sterimol/L: 17.7657

Surface and Volume Properties
Accessible surface: 647.604	Positive charged surface: 479.54	Negative charged surface: 168.063	Volume: 353.75
Hydrophobic surface: 463.694	Hydrophilic surface: 183.91

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Parent related molecule:

MMs02473523
NCID-ZINC05545062