MMsINC Database Search


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MMsINC code: MMs00100687

Type: Neutral
Formula: C₁₉H₂₃ClN₂O

SMILES:

Clc1ccccc1CN1CCN(CC1)Cc1ccccc1OC

InChI:

InChI=1/C19H23ClN2O/c1-23-19-9-5-3-7-17(19)15-22-12-10-21(11-13-22)14-16-6-2-4-8-18(16)20/h2-9H,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.805 kcal/mol

Physical Properties
Molecular Weight: 330.859 g/mol	logS: -3.85563	SlogP: 4.1992	Reactive groups: 0

Topological Properties
Globularity: 0.117245	Sterimol/B1: 1.969	Sterimol/B2: 2.69895	Sterimol/B3: 5.20554
Sterimol/B4: 7.81605	Sterimol/L: 14.7878

Surface and Volume Properties
Accessible surface: 577.877	Positive charged surface: 389.849	Negative charged surface: 188.029	Volume: 327.625
Hydrophobic surface: 564.951	Hydrophilic surface: 12.926

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00100688
ASINEX-ZINC00255886