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MMsINC code: MMs01808017

Type: Ionized
Formula: C₂₂H₂₆N₃O+

SMILES:

O=C(C(N1CC[NH+](CC1)Cc1ccccc1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H25N3O/c1-17(22(26)20-15-23-21-10-6-5-9-19(20)21)25-13-11-24(12-14-25)16-18-7-3-2-4-8-18/h2-10,15,17,23H,11-14,16H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.265 kcal/mol

Physical Properties
Molecular Weight: 348.47 g/mol	logS: -3.99503	SlogP: 2.4062	Reactive groups: 0

Topological Properties
Globularity: 0.0559335	Sterimol/B1: 2.18569	Sterimol/B2: 2.40404	Sterimol/B3: 5.79051
Sterimol/B4: 6.9268	Sterimol/L: 19.1564

Surface and Volume Properties
Accessible surface: 640.63	Positive charged surface: 419.51	Negative charged surface: 216.036	Volume: 364.75
Hydrophobic surface: 539.773	Hydrophilic surface: 100.857

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

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Parent related molecule:

MMs01808016
IBS-ZINC02224178