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MMsINC code: MMs02732781

Type: Neutral
Formula: C₂₀H₂₅ClN₂OS

SMILES:

Clc1cc(C(N2CCN(CC2)CCO)C)c(Sc2ccccc2)cc1

InChI:

InChI=1/C20H25ClN2OS/c1-16(23-11-9-22(10-12-23)13-14-24)19-15-17(21)7-8-20(19)25-18-5-3-2-4-6-18/h2-8,15-16,24H,9-14H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.017 kcal/mol

Physical Properties
Molecular Weight: 376.952 g/mol	logS: -5.00728	SlogP: 4.2576	Reactive groups: 0

Topological Properties
Globularity: 0.120456	Sterimol/B1: 1.969	Sterimol/B2: 3.12084	Sterimol/B3: 6.99178
Sterimol/B4: 7.35481	Sterimol/L: 17.5969

Surface and Volume Properties
Accessible surface: 641.316	Positive charged surface: 407.413	Negative charged surface: 233.904	Volume: 362.25
Hydrophobic surface: 550.599	Hydrophilic surface: 90.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02732782
PUBCHEM-ZINC00717620