MMsINC Database Search


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MMsINC code: MMs00672026

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃

SMILES:

Clc1ccc(NC(=O)CC)cc1NC(=O)c1ccc(OC(C)C)cc1

InChI:

InChI=1/C19H21ClN2O3/c1-4-18(23)21-14-7-10-16(20)17(11-14)22-19(24)13-5-8-15(9-6-13)25-12(2)3/h5-12H,4H2,1-3H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.084 kcal/mol

Physical Properties
Molecular Weight: 360.841 g/mol	logS: -5.20518	SlogP: 4.728	Reactive groups: 0

Topological Properties
Globularity: 0.0209783	Sterimol/B1: 2.39086	Sterimol/B2: 2.87458	Sterimol/B3: 3.75885
Sterimol/B4: 8.44613	Sterimol/L: 19.888

Surface and Volume Properties
Accessible surface: 647.255	Positive charged surface: 378.14	Negative charged surface: 269.115	Volume: 338.375
Hydrophobic surface: 500.288	Hydrophilic surface: 146.967

Pharmacophoric Properties
Hydrogen bond donors: 2	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.