MMsINC Database Search


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MMsINC code: MMs01675299

Type: Tautomer
Formula: C₂₀H₂₃N

SMILES:

N(C1CCCCC1C)C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C20H23N/c1-14-8-2-7-13-19(14)21-20-17-11-5-3-9-15(17)16-10-4-6-12-18(16)20/h3-6,9-12,14,19-21H,2,7-8,13H2,1H3/t14-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4454 kcal/mol

Physical Properties
Molecular Weight: 277.411 g/mol	logS: -5.34707	SlogP: 5.0202	Reactive groups: 0

Topological Properties
Globularity: 0.111425	Sterimol/B1: 2.31208	Sterimol/B2: 5.01737	Sterimol/B3: 5.55193
Sterimol/B4: 6.78226	Sterimol/L: 13.632

Surface and Volume Properties
Accessible surface: 522.687	Positive charged surface: 320.773	Negative charged surface: 190.766	Volume: 300
Hydrophobic surface: 500.083	Hydrophilic surface: 22.604

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

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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Parent related molecule:

MMs01675298
ENAMINE-ZINC06566279