MMsINC Database Search


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MMsINC code: MMs02307530

Type: Tautomer
Formula: C₂₀H₂₄ClN

SMILES:

ClCCN(CCCCC)C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C20H24ClN/c1-2-3-8-14-22(15-13-21)20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h4-7,9-12,20H,2-3,8,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2474 kcal/mol

Physical Properties
Molecular Weight: 313.872 g/mol	logS: -6.12981	SlogP: 5.5829	Reactive groups: 1

Topological Properties
Globularity: 0.443537	Sterimol/B1: 4.62023	Sterimol/B2: 4.89793	Sterimol/B3: 6.0077
Sterimol/B4: 7.83342	Sterimol/L: 12.6646

Surface and Volume Properties
Accessible surface: 584.346	Positive charged surface: 338.189	Negative charged surface: 240.249	Volume: 326.75
Hydrophobic surface: 489.393	Hydrophilic surface: 94.953

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

search links for this molecule:

Parent related molecule:

MMs02307529
NCID-ZINC01671512