MMsINC Database Search


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MMsINC code: MMs00335462

Type: Neutral
Formula: C₁₆H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)CCCC(=O)NC(C)(C)C

InChI:

InChI=1/C16H20ClN3O2/c1-16(2,3)19-13(21)5-4-6-14-18-15(20-22-14)11-7-9-12(17)10-8-11/h7-10H,4-6H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4447 kcal/mol

Physical Properties
Molecular Weight: 321.808 g/mol	logS: -5.19094	SlogP: 3.62737	Reactive groups: 0

Topological Properties
Globularity: 0.0486387	Sterimol/B1: 1.97536	Sterimol/B2: 4.13181	Sterimol/B3: 4.55311
Sterimol/B4: 5.08079	Sterimol/L: 19.7522

Surface and Volume Properties
Accessible surface: 602.659	Positive charged surface: 347.94	Negative charged surface: 254.718	Volume: 304.625
Hydrophobic surface: 471.836	Hydrophilic surface: 130.823

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.