MMsINC Database Search


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MMsINC code: MMs01714521

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃

SMILES:

Clc1ccccc1C(=O)Nc1ccc(OCC(=O)N(CC)CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.427 kcal/mol

Physical Properties
Molecular Weight: 360.841 g/mol	logS: -4.86054	SlogP: 3.8395	Reactive groups: 0

Topological Properties
Globularity: 0.0200564	Sterimol/B1: 2.31136	Sterimol/B2: 3.93729	Sterimol/B3: 4.07229
Sterimol/B4: 5.80201	Sterimol/L: 20.4797

Surface and Volume Properties
Accessible surface: 632.819	Positive charged surface: 361.959	Negative charged surface: 270.86	Volume: 342.5
Hydrophobic surface: 523.561	Hydrophilic surface: 109.258

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.