MMsINC Database Search


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MMsINC code: MMs00345308

Type: Ionized
Formula: C₁₆H₂₂N₃O₄+

SMILES:

O1N=C(CC1C(=O)NCC[NH+]1CCOCC1)c1ccccc1O

InChI:

InChI=1/C16H21N3O4/c20-14-4-2-1-3-12(14)13-11-15(23-18-13)16(21)17-5-6-19-7-9-22-10-8-19/h1-4,15,20H,5-11H2,(H,17,21)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1722 kcal/mol

Physical Properties
Molecular Weight: 320.369 g/mol	logS: -1.9237	SlogP: -1.0835	Reactive groups: 0

Topological Properties
Globularity: 0.125559	Sterimol/B1: 2.32302	Sterimol/B2: 4.39521	Sterimol/B3: 4.64155
Sterimol/B4: 5.62311	Sterimol/L: 15.049

Surface and Volume Properties
Accessible surface: 562.119	Positive charged surface: 416.94	Negative charged surface: 145.178	Volume: 304.875
Hydrophobic surface: 433.333	Hydrophilic surface: 128.786

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00345307
ASINEX-ZINC04505205