MMsINC Database Search


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MMsINC code: MMs03024352

Type: Ionized
Formula: C₂₀H₂₄N+

SMILES:

[NH+](CCCC=1Cc2c(cccc2)C=1c1ccccc1)(C)C

InChI:

InChI=1/C20H23N/c1-21(2)14-8-12-18-15-17-11-6-7-13-19(17)20(18)16-9-4-3-5-10-16/h3-7,9-11,13H,8,12,14-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0875 kcal/mol

Physical Properties
Molecular Weight: 278.419 g/mol	logS: -4.10585	SlogP: 2.78656	Reactive groups: 0

Topological Properties
Globularity: 0.0916843	Sterimol/B1: 2.83542	Sterimol/B2: 3.82323	Sterimol/B3: 4.32216
Sterimol/B4: 8.71498	Sterimol/L: 15.0818

Surface and Volume Properties
Accessible surface: 572.947	Positive charged surface: 422.702	Negative charged surface: 150.245	Volume: 315.125
Hydrophobic surface: 514.466	Hydrophilic surface: 58.481

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03024351
PUBCHEM-ZINC03621321