MMsINC Database Search


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MMsINC code: MMs01230798

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂

SMILES:

Clc1cc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(OC)cc1

InChI:

InChI=1/C19H21ClN2O2/c1-24-18-10-5-14(20)13-17(18)19(23)21-15-6-8-16(9-7-15)22-11-3-2-4-12-22/h5-10,13H,2-4,11-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.958 kcal/mol

Physical Properties
Molecular Weight: 344.842 g/mol	logS: -4.8211	SlogP: 4.5912	Reactive groups: 0

Topological Properties
Globularity: 0.0283403	Sterimol/B1: 2.46969	Sterimol/B2: 2.69197	Sterimol/B3: 3.83007
Sterimol/B4: 8.49933	Sterimol/L: 18.3018

Surface and Volume Properties
Accessible surface: 600.127	Positive charged surface: 388.493	Negative charged surface: 211.635	Volume: 327.875
Hydrophobic surface: 550.748	Hydrophilic surface: 49.379

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.