MMsINC Database Search


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MMsINC code: MMs00502797

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1cc(ccc1OC)\C=N\NC(=O)COc1c(cccc1C)C

InChI:

InChI=1/C18H19ClN2O3/c1-12-5-4-6-13(2)18(12)24-11-17(22)21-20-10-14-7-8-16(23-3)15(19)9-14/h4-10H,11H2,1-3H3,(H,21,22)/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.08 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -4.72058	SlogP: 3.49454	Reactive groups: 0

Topological Properties
Globularity: 0.0373058	Sterimol/B1: 2.24357	Sterimol/B2: 4.22062	Sterimol/B3: 4.84331
Sterimol/B4: 7.25923	Sterimol/L: 20.9764

Surface and Volume Properties
Accessible surface: 629.681	Positive charged surface: 373.649	Negative charged surface: 256.032	Volume: 328.875
Hydrophobic surface: 540.206	Hydrophilic surface: 89.475

Pharmacophoric Properties
Hydrogen bond donors: 1	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.