MMsINC Database Search


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MMsINC code: MMs00136268

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1ccc(OC(C(=O)NCc2ncccc2)(C)C)cc1

InChI:

InChI=1/C16H17ClN2O2/c1-16(2,21-14-8-6-12(17)7-9-14)15(20)19-11-13-5-3-4-10-18-13/h3-10H,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.031 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -3.65922	SlogP: 3.4752	Reactive groups: 0

Topological Properties
Globularity: 0.0767943	Sterimol/B1: 2.09165	Sterimol/B2: 3.99954	Sterimol/B3: 5.3319
Sterimol/B4: 6.66394	Sterimol/L: 16.0336

Surface and Volume Properties
Accessible surface: 547.023	Positive charged surface: 304.328	Negative charged surface: 242.695	Volume: 285.625
Hydrophobic surface: 468.88	Hydrophilic surface: 78.143

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.