MMsINC Database Search


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MMsINC code: MMs00887557

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9594 kcal/mol

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

Topological Properties
Globularity: 0.0845466	Sterimol/B1: 4.14	Sterimol/B2: 4.45505	Sterimol/B3: 5.70894
Sterimol/B4: 6.81582	Sterimol/L: 15.948

Surface and Volume Properties
Accessible surface: 619.79	Positive charged surface: 360.774	Negative charged surface: 259.016	Volume: 346.75
Hydrophobic surface: 534.183	Hydrophilic surface: 85.607

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.