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MMsINC code: MMs03394391

Type: Ionized
Formula: C₂₃H₂₇N₂O₂+

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)C[NH+](CCc1ncccc1)C

InChI:

InChI=1/C23H26N2O2/c1-25(15-13-21-10-6-7-14-24-21)17-20-11-12-22(23(16-20)26-2)27-18-19-8-4-3-5-9-19/h3-12,14,16H,13,15,17-18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1404 kcal/mol

Physical Properties
Molecular Weight: 363.481 g/mol	logS: -3.82475	SlogP: 3.45937	Reactive groups: 0

Topological Properties
Globularity: 0.0390499	Sterimol/B1: 2.31176	Sterimol/B2: 2.94671	Sterimol/B3: 5.1766
Sterimol/B4: 6.93136	Sterimol/L: 22.5638

Surface and Volume Properties
Accessible surface: 709.518	Positive charged surface: 518.37	Negative charged surface: 191.149	Volume: 384.5
Hydrophobic surface: 665.839	Hydrophilic surface: 43.679

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs03394390
PUBCHEM-ZINC05810271