MMsINC Database Search


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MMsINC code: MMs01264975

Type: Neutral
Formula: C₁₆H₂₀ClN₃O₃

SMILES:

Clc1ccc(cc1)CNC(=O)CN1C(=O)C(NC1=O)(CC)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5356 kcal/mol

Physical Properties
Molecular Weight: 337.807 g/mol	logS: -3.76721	SlogP: 2.3332	Reactive groups: 0

Topological Properties
Globularity: 0.0723622	Sterimol/B1: 2.08697	Sterimol/B2: 3.49947	Sterimol/B3: 4.5362
Sterimol/B4: 7.17064	Sterimol/L: 17.9351

Surface and Volume Properties
Accessible surface: 579.282	Positive charged surface: 330.279	Negative charged surface: 249.003	Volume: 310.375
Hydrophobic surface: 420.343	Hydrophilic surface: 158.939

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.