MMsINC Database Search


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MMsINC code: MMs01636771

Type: Neutral
Formula: C₁₆H₂₂ClN₃O₃

SMILES:

Clc1ccc(cc1)C(=O)NCCC(=O)N(CC(=O)NCCC)C

InChI:

InChI=1/C16H22ClN3O3/c1-3-9-18-14(21)11-20(2)15(22)8-10-19-16(23)12-4-6-13(17)7-5-12/h4-7H,3,8-11H2,1-2H3,(H,18,21)(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7681 kcal/mol

Physical Properties
Molecular Weight: 339.823 g/mol	logS: -2.91535	SlogP: 1.4445	Reactive groups: 0

Topological Properties
Globularity: 0.0351454	Sterimol/B1: 2.45223	Sterimol/B2: 2.52994	Sterimol/B3: 4.52945
Sterimol/B4: 6.70942	Sterimol/L: 22.0995

Surface and Volume Properties
Accessible surface: 641.99	Positive charged surface: 406.726	Negative charged surface: 235.264	Volume: 323.5
Hydrophobic surface: 501.563	Hydrophilic surface: 140.427

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.