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MMsINC code: MMs03196601

Type: Ionized
Formula: C₂₄H₂₇N₂O₃+

SMILES:

O1c2cc(ccc2OC1)CC[NH+](Cc1ccccc1OCC)Cc1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7495 kcal/mol

Physical Properties
Molecular Weight: 391.491 g/mol	logS: -3.90376	SlogP: 3.56957	Reactive groups: 0

Topological Properties
Globularity: 0.213584	Sterimol/B1: 2.5125	Sterimol/B2: 5.07126	Sterimol/B3: 6.22223
Sterimol/B4: 7.6377	Sterimol/L: 17.2282

Surface and Volume Properties
Accessible surface: 655.594	Positive charged surface: 457.361	Negative charged surface: 198.233	Volume: 399.5
Hydrophobic surface: 553.844	Hydrophilic surface: 101.75

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:

MMs03196600
PUBCHEM-ZINC05066677