MMsINC Database Search


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MMsINC code: MMs01178555

Type: Neutral
Formula: C₁₆H₂₀ClN₃O₃

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CN(C(=O)C)CC)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.708 kcal/mol

Physical Properties
Molecular Weight: 337.807 g/mol	logS: -2.69781	SlogP: 1.64952	Reactive groups: 0

Topological Properties
Globularity: 0.0629852	Sterimol/B1: 2.66214	Sterimol/B2: 3.65596	Sterimol/B3: 4.02415
Sterimol/B4: 6.22403	Sterimol/L: 16.4942

Surface and Volume Properties
Accessible surface: 572.187	Positive charged surface: 329.264	Negative charged surface: 242.924	Volume: 313.5
Hydrophobic surface: 446.154	Hydrophilic surface: 126.033

Pharmacophoric Properties
Hydrogen bond donors: 0	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.