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MMsINC code: MMs01178299

Type: Neutral
Formula: C₂₂H₂₄N₃O₃+

SMILES:

O1CCOc2c1cc(cc2)C(=O)N(Cc1[nH+]ccn1C)CCc1ccccc1

InChI:

InChI=1/C22H23N3O3/c1-24-12-10-23-21(24)16-25(11-9-17-5-3-2-4-6-17)22(26)18-7-8-19-20(15-18)28-14-13-27-19/h2-8,10,12,15H,9,11,13-14,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1295 kcal/mol

Physical Properties
Molecular Weight: 378.452 g/mol	logS: -3.57755	SlogP: 3.12107	Reactive groups: 0

Topological Properties
Globularity: 0.107565	Sterimol/B1: 2.83544	Sterimol/B2: 2.86524	Sterimol/B3: 6.08665
Sterimol/B4: 8.40506	Sterimol/L: 18.5581

Surface and Volume Properties
Accessible surface: 670.445	Positive charged surface: 497.477	Negative charged surface: 172.968	Volume: 374
Hydrophobic surface: 532.009	Hydrophilic surface: 138.436

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs01178300
COMGENEX-ZINC06675945