MMsINC Database Search


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MMsINC code: MMs01761915

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃

SMILES:

Clc1ccccc1OCC(=O)Nc1ccccc1C(=O)NCC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2132 kcal/mol

Physical Properties
Molecular Weight: 360.841 g/mol	logS: -5.04286	SlogP: 3.7433	Reactive groups: 0

Topological Properties
Globularity: 0.032811	Sterimol/B1: 2.12843	Sterimol/B2: 2.60702	Sterimol/B3: 4.23624
Sterimol/B4: 9.84595	Sterimol/L: 18.202

Surface and Volume Properties
Accessible surface: 642.958	Positive charged surface: 370.9	Negative charged surface: 272.058	Volume: 343.75
Hydrophobic surface: 533.786	Hydrophilic surface: 109.172

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.