MMsINC Database Search


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MMsINC code: MMs00651198

Type: Neutral
Formula: C₁₉H₂₅ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)N(CC(C)C)CC(C)C

InChI:

InChI=1/C19H25ClN2O2/c1-12(2)10-22(11-13(3)4)19(23)17-14(5)24-21-18(17)15-8-6-7-9-16(15)20/h6-9,12-13H,10-11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8322 kcal/mol

Physical Properties
Molecular Weight: 348.874 g/mol	logS: -4.97573	SlogP: 5.05762	Reactive groups: 0

Topological Properties
Globularity: 0.340812	Sterimol/B1: 2.40023	Sterimol/B2: 2.56245	Sterimol/B3: 7.46811
Sterimol/B4: 7.59462	Sterimol/L: 13.9869

Surface and Volume Properties
Accessible surface: 562.22	Positive charged surface: 319.838	Negative charged surface: 242.382	Volume: 343
Hydrophobic surface: 470.423	Hydrophilic surface: 91.797

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.