MMsINC Database Search


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

MMsINC code: MMs00257705

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1ccc(nc1)NC(=O)CCCOc1ccccc1

InChI:

InChI=1/C15H15ClN2O2/c16-12-8-9-14(17-11-12)18-15(19)7-4-10-20-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7688 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -3.30279	SlogP: 3.5327	Reactive groups: 0

Topological Properties
Globularity: 0.00623893	Sterimol/B1: 2.28033	Sterimol/B2: 2.52421	Sterimol/B3: 3.49531
Sterimol/B4: 4.36052	Sterimol/L: 19.7378

Surface and Volume Properties
Accessible surface: 553.944	Positive charged surface: 321.101	Negative charged surface: 232.843	Volume: 271.875
Hydrophobic surface: 485.815	Hydrophilic surface: 68.129

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.