MMsINC Database Search


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MMsINC code: MMs00887558

Type: Neutral
Formula: C₁₉H₂₅ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCC(CCCC)CC

InChI:

InChI=1/C19H25ClN2O2/c1-4-6-9-14(5-2)12-21-19(23)17-13(3)24-22-18(17)15-10-7-8-11-16(15)20/h7-8,10-11,14H,4-6,9,12H2,1-3H3,(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7552 kcal/mol

Physical Properties
Molecular Weight: 348.874 g/mol	logS: -6.41185	SlogP: 5.24962	Reactive groups: 0

Topological Properties
Globularity: 0.135685	Sterimol/B1: 3.36076	Sterimol/B2: 3.53417	Sterimol/B3: 5.28852
Sterimol/B4: 8.71048	Sterimol/L: 14.1607

Surface and Volume Properties
Accessible surface: 640.971	Positive charged surface: 372.889	Negative charged surface: 268.082	Volume: 348
Hydrophobic surface: 551.181	Hydrophilic surface: 89.79

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.