MMsINC Database Search


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

MMsINC code: MMs00534601

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C17H17ClN2O2/c1-12-3-2-4-15(11-12)20-17(22)16(21)19-10-9-13-5-7-14(18)8-6-13/h2-8,11H,9-10H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3237 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -4.79712	SlogP: 2.94579	Reactive groups: 0

Topological Properties
Globularity: 0.025483	Sterimol/B1: 2.46927	Sterimol/B2: 3.28006	Sterimol/B3: 3.35563
Sterimol/B4: 5.72243	Sterimol/L: 20.5393

Surface and Volume Properties
Accessible surface: 585.454	Positive charged surface: 314.476	Negative charged surface: 270.979	Volume: 299.125
Hydrophobic surface: 485.981	Hydrophilic surface: 99.473

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.