MMsINC Database Search


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MMsINC code: MMs02363953

Type: Ionized
Formula: C₂₀H₂₄NO₂+

SMILES:

O1CC[NH+](CC1)C(C(C(=O)c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C20H23NO2/c1-16(20(22)18-10-6-3-7-11-18)19(17-8-4-2-5-9-17)21-12-14-23-15-13-21/h2-11,16,19H,12-15H2,1H3/p+1/t16-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3729 kcal/mol

Physical Properties
Molecular Weight: 310.417 g/mol	logS: -3.70636	SlogP: 2.2573	Reactive groups: 0

Topological Properties
Globularity: 0.165218	Sterimol/B1: 2.7607	Sterimol/B2: 2.79788	Sterimol/B3: 5.11511
Sterimol/B4: 7.59544	Sterimol/L: 14.9363

Surface and Volume Properties
Accessible surface: 562.139	Positive charged surface: 377.995	Negative charged surface: 184.144	Volume: 326.5
Hydrophobic surface: 511.661	Hydrophilic surface: 50.478

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02363952
NCID-ZINC01754557