MMsINC Database Search


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MMsINC code: MMs00170795

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃

SMILES:

Clc1cc(NC(=O)c2cccc(C)c2OC)ccc1N1CCOCC1

InChI:

InChI=1/C19H21ClN2O3/c1-13-4-3-5-15(18(13)24-2)19(23)21-14-6-7-17(16(20)12-14)22-8-10-25-11-9-22/h3-7,12H,8-11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.729 kcal/mol

Physical Properties
Molecular Weight: 360.841 g/mol	logS: -4.5189	SlogP: 3.74592	Reactive groups: 0

Topological Properties
Globularity: 0.0383985	Sterimol/B1: 3.70565	Sterimol/B2: 3.70942	Sterimol/B3: 4.00039
Sterimol/B4: 5.80949	Sterimol/L: 18.0214

Surface and Volume Properties
Accessible surface: 602.857	Positive charged surface: 404.337	Negative charged surface: 198.521	Volume: 339.125
Hydrophobic surface: 549.42	Hydrophilic surface: 53.437

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.