MMsINC Database Search


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

MMsINC code: MMs00352384

Type: Neutral
Formula: C₁₄H₁₉ClN₂O

SMILES:

Clc1ccc(nc1)NC(=O)CCC1CCCCC1

InChI:

InChI=1/C14H19ClN2O/c15-12-7-8-13(16-10-12)17-14(18)9-6-11-4-2-1-3-5-11/h7-8,10-11H,1-6,9H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7963 kcal/mol

Physical Properties
Molecular Weight: 266.772 g/mol	logS: -4.57279	SlogP: 4.034	Reactive groups: 0

Topological Properties
Globularity: 0.0347639	Sterimol/B1: 2.96605	Sterimol/B2: 3.00852	Sterimol/B3: 3.09427
Sterimol/B4: 4.68923	Sterimol/L: 17.5296

Surface and Volume Properties
Accessible surface: 511.445	Positive charged surface: 346.442	Negative charged surface: 165.003	Volume: 262
Hydrophobic surface: 452.751	Hydrophilic surface: 58.694

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.