MMsINC Database Search


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MMsINC code: MMs02687289

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1cc(ncc1)NC(=O)CCc1ccc(OC)cc1

InChI:

InChI=1/C15H15ClN2O2/c1-20-13-5-2-11(3-6-13)4-7-15(19)18-14-10-12(16)8-9-17-14/h2-3,5-6,8-10H,4,7H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6889 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -3.13605	SlogP: 3.31487	Reactive groups: 0

Topological Properties
Globularity: 0.044674	Sterimol/B1: 2.97371	Sterimol/B2: 3.2424	Sterimol/B3: 4.12634
Sterimol/B4: 4.40878	Sterimol/L: 18.8308

Surface and Volume Properties
Accessible surface: 544.702	Positive charged surface: 337.709	Negative charged surface: 206.993	Volume: 268.5
Hydrophobic surface: 472.181	Hydrophilic surface: 72.521

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.