MMsINC Database Search


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MMsINC code: MMs02307524

Type: Tautomer
Formula: C₁₉H₂₂ClN

SMILES:

ClCCN(C(CC)C)C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C19H22ClN/c1-3-14(2)21(13-12-20)19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,14,19H,3,12-13H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.906 kcal/mol

Physical Properties
Molecular Weight: 299.845 g/mol	logS: -5.42658	SlogP: 5.1912	Reactive groups: 1

Topological Properties
Globularity: 0.374909	Sterimol/B1: 2.41721	Sterimol/B2: 3.03867	Sterimol/B3: 5.83711
Sterimol/B4: 9.58653	Sterimol/L: 13.0519

Surface and Volume Properties
Accessible surface: 514.468	Positive charged surface: 278.897	Negative charged surface: 230.111	Volume: 305.375
Hydrophobic surface: 411.195	Hydrophilic surface: 103.273

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

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:

MMs02307523
NCID-ZINC01671509