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MMsINC code: MMs00202327

Type: Ionized
Formula: C₂₄H₂₇N₂O₃+

SMILES:

O1c2cc(ccc2OC1)CC[NH+](Cc1ccccc1OCC)Cc1ncccc1

InChI:

InChI=1/C24H26N2O3/c1-2-27-22-9-4-3-7-20(22)16-26(17-21-8-5-6-13-25-21)14-12-19-10-11-23-24(15-19)29-18-28-23/h3-11,13,15H,2,12,14,16-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2964 kcal/mol

Physical Properties
Molecular Weight: 391.491 g/mol	logS: -4.05668	SlogP: 3.56957	Reactive groups: 0

Topological Properties
Globularity: 0.150355	Sterimol/B1: 2.22858	Sterimol/B2: 3.72108	Sterimol/B3: 5.97776
Sterimol/B4: 10.3704	Sterimol/L: 17.4153

Surface and Volume Properties
Accessible surface: 694.39	Positive charged surface: 484.463	Negative charged surface: 209.927	Volume: 397.75
Hydrophobic surface: 605.776	Hydrophilic surface: 88.614

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00202326
ASINEX-ZINC00872261