MMsINC Database Search


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MMsINC code: MMs00537575

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂

SMILES:

Clc1ccccc1\C=N\NC(=O)COc1ccc(cc1)CCCC

InChI:

InChI=1/C19H21ClN2O2/c1-2-3-6-15-9-11-17(12-10-15)24-14-19(23)22-21-13-16-7-4-5-8-18(16)20/h4-5,7-13H,2-3,6,14H2,1H3,(H,22,23)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.961 kcal/mol

Physical Properties
Molecular Weight: 344.842 g/mol	logS: -6.36884	SlogP: 4.21167	Reactive groups: 0

Topological Properties
Globularity: 0.0180609	Sterimol/B1: 2.18054	Sterimol/B2: 3.12835	Sterimol/B3: 4.68168
Sterimol/B4: 5.21289	Sterimol/L: 22.9275

Surface and Volume Properties
Accessible surface: 650.53	Positive charged surface: 401.332	Negative charged surface: 249.198	Volume: 336.625
Hydrophobic surface: 544.083	Hydrophilic surface: 106.447

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.