MMsINC Database Search


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MMsINC code: MMs01523981

Type: Neutral
Formula: C₁₆H₂₀ClN₃O₃

SMILES:

Clc1ccccc1C1(NC(=O)N(CC(=O)NCC(C)C)C1=O)C

InChI:

InChI=1/C16H20ClN3O3/c1-10(2)8-18-13(21)9-20-14(22)16(3,19-15(20)23)11-6-4-5-7-12(11)17/h4-7,10H,8-9H2,1-3H3,(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)=56.4269 kcal/mol

Physical Properties
Molecular Weight: 337.807 g/mol	logS: -3.76721	SlogP: 2.1907	Reactive groups: 0

Topological Properties
Globularity: 0.102914	Sterimol/B1: 3.48381	Sterimol/B2: 4.40369	Sterimol/B3: 5.47877
Sterimol/B4: 5.60772	Sterimol/L: 14.8687

Surface and Volume Properties
Accessible surface: 575.108	Positive charged surface: 342.907	Negative charged surface: 232.201	Volume: 306.75
Hydrophobic surface: 399.916	Hydrophilic surface: 175.192

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.