MMsINC Database Search


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MMsINC code: MMs01522485

Type: Neutral
Formula: C₁₆H₂₀ClN₃O₃

SMILES:

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

InChI:

InChI=1/C16H20ClN3O3/c1-4-16(5-2)14(22)20(15(23)19-16)9-13(21)18-11-7-6-10(3)12(17)8-11/h6-8H,4-5,9H2,1-3H3,(H,18,21)(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8395 kcal/mol

Physical Properties
Molecular Weight: 337.807 g/mol	logS: -3.98364	SlogP: 2.69752	Reactive groups: 0

Topological Properties
Globularity: 0.0594603	Sterimol/B1: 2.51014	Sterimol/B2: 3.4914	Sterimol/B3: 4.49414
Sterimol/B4: 6.46325	Sterimol/L: 16.4142

Surface and Volume Properties
Accessible surface: 564.968	Positive charged surface: 323.963	Negative charged surface: 241.005	Volume: 310.5
Hydrophobic surface: 416.508	Hydrophilic surface: 148.46

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.