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MMsINC code: MMs01902559

Type: Ionized
Formula: C₂₂H₂₇N₂O+

SMILES:

OC(C[NH+]1CCC(CC1)Cc1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H26N2O/c25-22(20-15-23-21-9-5-4-8-19(20)21)16-24-12-10-18(11-13-24)14-17-6-2-1-3-7-17/h1-9,15,18,22-23,25H,10-14,16H2/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6689 kcal/mol

Physical Properties
Molecular Weight: 335.471 g/mol	logS: -4.09083	SlogP: 2.83437	Reactive groups: 0

Topological Properties
Globularity: 0.0502461	Sterimol/B1: 2.40542	Sterimol/B2: 3.64866	Sterimol/B3: 4.99785
Sterimol/B4: 4.99822	Sterimol/L: 19.7202

Surface and Volume Properties
Accessible surface: 634.304	Positive charged surface: 428.035	Negative charged surface: 201.401	Volume: 355.75
Hydrophobic surface: 544.042	Hydrophilic surface: 90.262

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs01902558
IBS-ZINC04862952