MMsINC Database Search


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MMsINC code: MMs00774347

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₂

SMILES:

Clc1cc(cc(OC)c1OCC=C)CNc1ccc(N(C)C)cc1

InChI:

InChI=1/C19H23ClN2O2/c1-5-10-24-19-17(20)11-14(12-18(19)23-4)13-21-15-6-8-16(9-7-15)22(2)3/h5-9,11-12,21H,1,10,13H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.848 kcal/mol

Physical Properties
Molecular Weight: 346.858 g/mol	logS: -4.20793	SlogP: 4.8579	Reactive groups: 0

Topological Properties
Globularity: 0.0451121	Sterimol/B1: 2.77932	Sterimol/B2: 4.72084	Sterimol/B3: 5.27317
Sterimol/B4: 5.41039	Sterimol/L: 20.9631

Surface and Volume Properties
Accessible surface: 660.814	Positive charged surface: 450.506	Negative charged surface: 210.307	Volume: 344
Hydrophobic surface: 571.3	Hydrophilic surface: 89.514

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.