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MMsINC code: MMs02842121

Type: Ionized
Formula: C₂₁H₂₄NO+

SMILES:

O(C(c1c2c(ccc1)cccc2)c1ccccc1)CC[NH+](C)C

InChI:

InChI=1/C21H23NO/c1-22(2)15-16-23-21(18-10-4-3-5-11-18)20-14-8-12-17-9-6-7-13-19(17)20/h3-14,21H,15-16H2,1-2H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8879 kcal/mol

Physical Properties
Molecular Weight: 306.429 g/mol	logS: -5.02036	SlogP: 3.1858	Reactive groups: 0

Topological Properties
Globularity: 0.167599	Sterimol/B1: 3.91966	Sterimol/B2: 4.93581	Sterimol/B3: 5.42307
Sterimol/B4: 5.67002	Sterimol/L: 14.9287

Surface and Volume Properties
Accessible surface: 568.08	Positive charged surface: 397.789	Negative charged surface: 162.612	Volume: 336.625
Hydrophobic surface: 525.221	Hydrophilic surface: 42.859

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02842120
PUBCHEM-ZINC01999761