MMsINC Database Search


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MMsINC code: MMs00753103

Type: Neutral
Formula: C₁₆H₂₀ClN₃O₄

SMILES:

Clc1ccc(cc1)C(=O)NCC(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C16H20ClN3O4/c1-2-24-16(23)20-9-7-19(8-10-20)14(21)11-18-15(22)12-3-5-13(17)6-4-12/h3-6H,2,7-11H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3841 kcal/mol

Physical Properties
Molecular Weight: 353.806 g/mol	logS: -2.95133	SlogP: 1.3705	Reactive groups: 0

Topological Properties
Globularity: 0.0164367	Sterimol/B1: 2.30824	Sterimol/B2: 2.96532	Sterimol/B3: 3.09311
Sterimol/B4: 6.36545	Sterimol/L: 21.3883

Surface and Volume Properties
Accessible surface: 623.653	Positive charged surface: 394.54	Negative charged surface: 229.113	Volume: 321.875
Hydrophobic surface: 488.7	Hydrophilic surface: 134.953

Pharmacophoric Properties
Hydrogen bond donors: 1	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.