MMsINC Database Search


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MMsINC code: MMs01458692

Type: Neutral
Formula: C₁₆H₂₀ClN₃O₃

SMILES:

Clc1ccc(cc1)C1(NC(=O)N(CC(=O)NC(C)C)C1=O)CC

InChI:

InChI=1/C16H20ClN3O3/c1-4-16(11-5-7-12(17)8-6-11)14(22)20(15(23)19-16)9-13(21)18-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,18,21)(H,19,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6806 kcal/mol

Physical Properties
Molecular Weight: 337.807 g/mol	logS: -3.89265	SlogP: 2.3332	Reactive groups: 0

Topological Properties
Globularity: 0.109936	Sterimol/B1: 2.13959	Sterimol/B2: 3.65337	Sterimol/B3: 4.21957
Sterimol/B4: 10.1767	Sterimol/L: 13.8326

Surface and Volume Properties
Accessible surface: 577.73	Positive charged surface: 322.347	Negative charged surface: 255.383	Volume: 309.875
Hydrophobic surface: 406.084	Hydrophilic surface: 171.646

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.