MMsINC Database Search


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MMsINC code: MMs00783281

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1cc(OC(CC)C(=O)NCc2cccnc2)ccc1

InChI:

InChI=1/C16H17ClN2O2/c1-2-15(21-14-7-3-6-13(17)9-14)16(20)19-11-12-5-4-8-18-10-12/h3-10,15H,2,11H2,1H3,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7841 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -3.38086	SlogP: 3.4752	Reactive groups: 0

Topological Properties
Globularity: 0.0922777	Sterimol/B1: 2.53961	Sterimol/B2: 3.35131	Sterimol/B3: 4.43758
Sterimol/B4: 6.03878	Sterimol/L: 17.5476

Surface and Volume Properties
Accessible surface: 557.685	Positive charged surface: 326.326	Negative charged surface: 231.359	Volume: 287
Hydrophobic surface: 469.955	Hydrophilic surface: 87.73

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.