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MMsINC code: MMs00690740

Type: Ionized
Formula: C₂₄H₂₈N₃O₂+

SMILES:

O(Cc1ccccc1)c1cc(ccc1OC)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C24H27N3O2/c1-28-22-11-10-21(17-23(22)29-19-20-7-3-2-4-8-20)18-26-13-15-27(16-14-26)24-9-5-6-12-25-24/h2-12,17H,13-16,18-19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.514 kcal/mol

Physical Properties
Molecular Weight: 390.507 g/mol	logS: -4.02431	SlogP: 3.1071	Reactive groups: 0

Topological Properties
Globularity: 0.0773644	Sterimol/B1: 2.23482	Sterimol/B2: 2.38611	Sterimol/B3: 5.33754
Sterimol/B4: 9.66101	Sterimol/L: 18.8578

Surface and Volume Properties
Accessible surface: 733.679	Positive charged surface: 539.971	Negative charged surface: 193.708	Volume: 404.125
Hydrophobic surface: 676.907	Hydrophilic surface: 56.772

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:

MMs00690739
CHEMBRIDGE-ZINC01226390