MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02646366

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂

SMILES:

Clc1ccccc1C(=O)NCC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C16H15ClN2O2/c1-11-5-4-6-12(9-11)19-15(20)10-18-16(21)13-7-2-3-8-14(13)17/h2-9H,10H2,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2184 kcal/mol

Physical Properties
Molecular Weight: 302.761 g/mol	logS: -4.73565	SlogP: 3.01692	Reactive groups: 0

Topological Properties
Globularity: 0.0181114	Sterimol/B1: 2.26432	Sterimol/B2: 3.71326	Sterimol/B3: 4.21356
Sterimol/B4: 4.77355	Sterimol/L: 17.749

Surface and Volume Properties
Accessible surface: 545.674	Positive charged surface: 294.997	Negative charged surface: 250.676	Volume: 279.5
Hydrophobic surface: 463.599	Hydrophilic surface: 82.075

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.