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MMsINC code: MMs00382058

Type: Ionized
Formula: C₂₄H₂₅N₂O+

SMILES:

O=C(Nc1cc(ccc1)C)c1ccc(cc1)C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C24H24N2O/c1-18-5-4-8-23(15-18)25-24(27)21-11-9-19(10-12-21)16-26-14-13-20-6-2-3-7-22(20)17-26/h2-12,15H,13-14,16-17H2,1H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5272 kcal/mol

Physical Properties
Molecular Weight: 357.477 g/mol	logS: -5.62762	SlogP: 3.92129	Reactive groups: 0

Topological Properties
Globularity: 0.0458488	Sterimol/B1: 3.39907	Sterimol/B2: 3.41564	Sterimol/B3: 4.04234
Sterimol/B4: 7.47274	Sterimol/L: 18.5687

Surface and Volume Properties
Accessible surface: 663.767	Positive charged surface: 418.153	Negative charged surface: 245.613	Volume: 377.25
Hydrophobic surface: 606.451	Hydrophilic surface: 57.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00382057
ASINEX-ZINC04851621