MMsINC Database Search


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MMsINC code: MMs00638393

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)CC(=O)Nc1ccc(cc1)C(=O)N1CCOCC1

InChI:

InChI=1/C19H19ClN2O3/c20-16-5-1-14(2-6-16)13-18(23)21-17-7-3-15(4-8-17)19(24)22-9-11-25-12-10-22/h1-8H,9-13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.457 kcal/mol

Physical Properties
Molecular Weight: 358.825 g/mol	logS: -4.48225	SlogP: 2.99357	Reactive groups: 0

Topological Properties
Globularity: 0.0736335	Sterimol/B1: 3.06647	Sterimol/B2: 4.59341	Sterimol/B3: 4.76024
Sterimol/B4: 5.25317	Sterimol/L: 19.0305

Surface and Volume Properties
Accessible surface: 616.073	Positive charged surface: 379.702	Negative charged surface: 236.371	Volume: 329.75
Hydrophobic surface: 531.61	Hydrophilic surface: 84.463

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.