MMsINC Database Search


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MMsINC code: MMs00115197

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1ccc(OC(C(=O)NCc2cccnc2)(C)C)cc1

InChI:

InChI=1/C16H17ClN2O2/c1-16(2,21-14-7-5-13(17)6-8-14)15(20)19-11-12-4-3-9-18-10-12/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)=106.482 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -3.5063	SlogP: 3.4752	Reactive groups: 0

Topological Properties
Globularity: 0.0880726	Sterimol/B1: 2.1023	Sterimol/B2: 4.01388	Sterimol/B3: 5.3458
Sterimol/B4: 6.6511	Sterimol/L: 16.041

Surface and Volume Properties
Accessible surface: 545.385	Positive charged surface: 313.675	Negative charged surface: 231.709	Volume: 287
Hydrophobic surface: 462.202	Hydrophilic surface: 83.183

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.