MMsINC Database Search


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MMsINC code: MMs00746677

Type: Neutral
Formula: C₁₉H₂₅ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NC(CCCC(C)C)C

InChI:

InChI=1/C19H25ClN2O2/c1-12(2)8-7-9-13(3)21-19(23)17-14(4)24-22-18(17)15-10-5-6-11-16(15)20/h5-6,10-13H,7-9H2,1-4H3,(H,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7582 kcal/mol

Physical Properties
Molecular Weight: 348.874 g/mol	logS: -6.53729	SlogP: 5.24802	Reactive groups: 0

Topological Properties
Globularity: 0.156045	Sterimol/B1: 3.31211	Sterimol/B2: 5.07007	Sterimol/B3: 5.60671
Sterimol/B4: 6.9496	Sterimol/L: 14.9001

Surface and Volume Properties
Accessible surface: 586.511	Positive charged surface: 347.495	Negative charged surface: 239.016	Volume: 348.5
Hydrophobic surface: 490.89	Hydrophilic surface: 95.621

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

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Ions/Tautomers related molecules: no related molecules available.