MMsINC Database Search


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MMsINC code: MMs01056013

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₃

SMILES:

Clc1ccccc1CCNCc1c2c([nH]c1C(O)=O)cc(OC)cc2

InChI:

InChI=1/C19H19ClN2O3/c1-25-13-6-7-14-15(18(19(23)24)22-17(14)10-13)11-21-9-8-12-4-2-3-5-16(12)20/h2-7,10,21-22H,8-9,11H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8602 kcal/mol

Physical Properties
Molecular Weight: 358.825 g/mol	logS: -4.15164	SlogP: 4.12677	Reactive groups: 0

Topological Properties
Globularity: 0.0255606	Sterimol/B1: 2.0043	Sterimol/B2: 3.0266	Sterimol/B3: 3.26122
Sterimol/B4: 9.83891	Sterimol/L: 18.1231

Surface and Volume Properties
Accessible surface: 617.371	Positive charged surface: 372.25	Negative charged surface: 240.273	Volume: 331
Hydrophobic surface: 477.41	Hydrophilic surface: 139.961

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.