MMsINC Database Search


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MMsINC code: MMs02861214

Type: Neutral
Formula: C₂₂H₃₀NO+

SMILES:

O(CC[N+](CC)(CC)CC)c1ccc(cc1)\C=C\c1ccccc1

InChI:

InChI=1/C22H30NO/c1-4-23(5-2,6-3)18-19-24-22-16-14-21(15-17-22)13-12-20-10-8-7-9-11-20/h7-17H,4-6,18-19H2,1-3H3/q+1/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.625 kcal/mol

Physical Properties
Molecular Weight: 324.488 g/mol	logS: -5.05858	SlogP: 5.1123	Reactive groups: 0

Topological Properties
Globularity: 0.0322079	Sterimol/B1: 2.4566	Sterimol/B2: 2.94851	Sterimol/B3: 4.02923
Sterimol/B4: 7.01512	Sterimol/L: 20.3925

Surface and Volume Properties
Accessible surface: 616.315	Positive charged surface: 389.609	Negative charged surface: 226.706	Volume: 358.75
Hydrophobic surface: 538.407	Hydrophilic surface: 77.908

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.