MMsINC Database Search


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MMsINC code: MMs01520155

Type: Neutral
Formula: C₁₆H₂₀ClN₃O₃

SMILES:

Clc1cc(NC(=O)CN2C(=O)C(NC2=O)CC(C)C)ccc1C

InChI:

InChI=1/C16H20ClN3O3/c1-9(2)6-13-15(22)20(16(23)19-13)8-14(21)18-11-5-4-10(3)12(17)7-11/h4-5,7,9,13H,6,8H2,1-3H3,(H,18,21)(H,19,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5119 kcal/mol

Physical Properties
Molecular Weight: 337.807 g/mol	logS: -4.4851	SlogP: 2.55342	Reactive groups: 0

Topological Properties
Globularity: 0.085462	Sterimol/B1: 2.97151	Sterimol/B2: 3.28856	Sterimol/B3: 4.76524
Sterimol/B4: 6.72225	Sterimol/L: 16.3231

Surface and Volume Properties
Accessible surface: 585.35	Positive charged surface: 347.571	Negative charged surface: 237.779	Volume: 308.75
Hydrophobic surface: 404.005	Hydrophilic surface: 181.345

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.