MMsINC Database Search


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MMsINC code: MMs01463836

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₂

SMILES:

Clc1cc(NC(=O)C(NC(COC)C)c2ccccc2)ccc1C

InChI:

InChI=1/C19H23ClN2O2/c1-13-9-10-16(11-17(13)20)22-19(23)18(21-14(2)12-24-3)15-7-5-4-6-8-15/h4-11,14,18,21H,12H2,1-3H3,(H,22,23)/t14-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.464 kcal/mol

Physical Properties
Molecular Weight: 346.858 g/mol	logS: -4.48642	SlogP: 4.04822	Reactive groups: 0

Topological Properties
Globularity: 0.105094	Sterimol/B1: 3.81439	Sterimol/B2: 4.25846	Sterimol/B3: 4.72056
Sterimol/B4: 7.8783	Sterimol/L: 16.2692

Surface and Volume Properties
Accessible surface: 625.478	Positive charged surface: 397.245	Negative charged surface: 228.233	Volume: 340.375
Hydrophobic surface: 569.109	Hydrophilic surface: 56.369

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.