MMsINC Database Search


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MMsINC code: MMs01458793

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₃

SMILES:

Clc1ccc(cc1)C1(NC(=O)N(CC(=O)NC2CC2)C1=O)CC

InChI:

InChI=1/C16H18ClN3O3/c1-2-16(10-3-5-11(17)6-4-10)14(22)20(15(23)19-16)9-13(21)18-12-7-8-12/h3-6,12H,2,7-9H2,1H3,(H,18,21)(H,19,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9315 kcal/mol

Physical Properties
Molecular Weight: 335.791 g/mol	logS: -3.79061	SlogP: 2.0872	Reactive groups: 0

Topological Properties
Globularity: 0.0852027	Sterimol/B1: 2.56168	Sterimol/B2: 3.90461	Sterimol/B3: 4.09261
Sterimol/B4: 6.85462	Sterimol/L: 17.4079

Surface and Volume Properties
Accessible surface: 564.806	Positive charged surface: 306.585	Negative charged surface: 258.221	Volume: 304.25
Hydrophobic surface: 382.912	Hydrophilic surface: 181.894

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.