MMsINC Database Search


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MMsINC code: MMs03475791

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃

SMILES:

Clc1ncccc1NC(=O)c1cc(OCC)c(OCC)cc1

InChI:

InChI=1/C16H17ClN2O3/c1-3-21-13-8-7-11(10-14(13)22-4-2)16(20)19-12-6-5-9-18-15(12)17/h5-10H,3-4H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4008 kcal/mol

Physical Properties
Molecular Weight: 320.776 g/mol	logS: -3.89746	SlogP: 3.7847	Reactive groups: 0

Topological Properties
Globularity: 0.0189159	Sterimol/B1: 2.56034	Sterimol/B2: 2.65937	Sterimol/B3: 3.41004
Sterimol/B4: 8.89004	Sterimol/L: 16.8833

Surface and Volume Properties
Accessible surface: 579.804	Positive charged surface: 355.447	Negative charged surface: 224.358	Volume: 294.5
Hydrophobic surface: 466.661	Hydrophilic surface: 113.143

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.