MMsINC Database Search


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MMsINC code: MMs01024925

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₃

SMILES:

Clc1ccccc1CNCc1c2c(n(C)c1C(O)=O)cc(OC)cc2

InChI:

InChI=1/C19H19ClN2O3/c1-22-17-9-13(25-2)7-8-14(17)15(18(22)19(23)24)11-21-10-12-5-3-4-6-16(12)20/h3-9,21H,10-11H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8667 kcal/mol

Physical Properties
Molecular Weight: 358.825 g/mol	logS: -3.98418	SlogP: 4.7203	Reactive groups: 0

Topological Properties
Globularity: 0.0865429	Sterimol/B1: 2.58321	Sterimol/B2: 3.45743	Sterimol/B3: 4.86424
Sterimol/B4: 8.4061	Sterimol/L: 15.9336

Surface and Volume Properties
Accessible surface: 599.708	Positive charged surface: 380.137	Negative charged surface: 214.821	Volume: 331.25
Hydrophobic surface: 487.711	Hydrophilic surface: 111.997

Pharmacophoric Properties
Hydrogen bond donors: 3	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.