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MMsINC code: MMs02167140

Type: Ionized
Formula: C₂₄H₂₈N₃O₂+

SMILES:

O(C)c1cc(OCc2ccccc2)ccc1C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C24H27N3O2/c1-28-23-17-22(29-19-20-7-3-2-4-8-20)11-10-21(23)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)=110.778 kcal/mol

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

Topological Properties
Globularity: 0.0590535	Sterimol/B1: 2.15993	Sterimol/B2: 2.35858	Sterimol/B3: 5.74074
Sterimol/B4: 7.22374	Sterimol/L: 22.6879

Surface and Volume Properties
Accessible surface: 723.359	Positive charged surface: 527.334	Negative charged surface: 196.025	Volume: 405.375
Hydrophobic surface: 672.139	Hydrophilic surface: 51.22

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:

MMs02167139
MAYBRIDGE-ZINC04325085