MMsINC Database Search


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MMsINC code: MMs00075842

Type: Ionized
Formula: C₂₀H₂₂N₃O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C20H21N3O/c24-20(16-6-2-1-3-7-16)23-12-10-22(11-13-23)15-17-14-21-19-9-5-4-8-18(17)19/h1-9,14,21H,10-13,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9226 kcal/mol

Physical Properties
Molecular Weight: 320.416 g/mol	logS: -3.50516	SlogP: 1.9752	Reactive groups: 0

Topological Properties
Globularity: 0.12298	Sterimol/B1: 2.32251	Sterimol/B2: 4.00002	Sterimol/B3: 4.82966
Sterimol/B4: 6.67675	Sterimol/L: 16.2509

Surface and Volume Properties
Accessible surface: 591.982	Positive charged surface: 383.407	Negative charged surface: 205.068	Volume: 330.125
Hydrophobic surface: 498.033	Hydrophilic surface: 93.949

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00075841
ASINEX-ZINC00105496