MMsINC Database Search


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MMsINC code: MMs00752214

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃

SMILES:

Clc1cc(NC(=O)c2cccc(C)c2OC)c(N2CCOCC2)cc1

InChI:

InChI=1/C19H21ClN2O3/c1-13-4-3-5-15(18(13)24-2)19(23)21-16-12-14(20)6-7-17(16)22-8-10-25-11-9-22/h3-7,12H,8-11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.087 kcal/mol

Physical Properties
Molecular Weight: 360.841 g/mol	logS: -4.5189	SlogP: 3.74592	Reactive groups: 0

Topological Properties
Globularity: 0.0676707	Sterimol/B1: 3.23305	Sterimol/B2: 4.12437	Sterimol/B3: 4.26959
Sterimol/B4: 8.1081	Sterimol/L: 14.1615

Surface and Volume Properties
Accessible surface: 593.043	Positive charged surface: 386.369	Negative charged surface: 206.674	Volume: 336
Hydrophobic surface: 542.124	Hydrophilic surface: 50.919

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.