MMsINC Database Search


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

MMsINC code: MMs00061506

Type: Neutral
Formula: C₁₄H₁₃ClN₂O

SMILES:

Clc1ccc(nc1)NC(=O)CCc1ccccc1

InChI:

InChI=1/C14H13ClN2O/c15-12-7-8-13(16-10-12)17-14(18)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.024 kcal/mol

Physical Properties
Molecular Weight: 260.724 g/mol	logS: -3.08567	SlogP: 3.30627	Reactive groups: 0

Topological Properties
Globularity: 0.0534268	Sterimol/B1: 3.49768	Sterimol/B2: 3.61308	Sterimol/B3: 3.67099
Sterimol/B4: 4.26213	Sterimol/L: 17.5311

Surface and Volume Properties
Accessible surface: 505.626	Positive charged surface: 278.632	Negative charged surface: 226.994	Volume: 247.375
Hydrophobic surface: 443.972	Hydrophilic surface: 61.654

Pharmacophoric Properties
Hydrogen bond donors: 1	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.