MMsINC Database Search


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

MMsINC code: MMs02137346

Type: Neutral
Formula: C₁₇H₁₅ClN₂O

SMILES:

Clc1ccccc1NC(=O)c1[nH]c2c(cc(cc2)CC)c1

InChI:

InChI=1/C17H15ClN2O/c1-2-11-7-8-14-12(9-11)10-16(19-14)17(21)20-15-6-4-3-5-13(15)18/h3-10,19H,2H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8706 kcal/mol

Physical Properties
Molecular Weight: 298.773 g/mol	logS: -5.52112	SlogP: 4.63597	Reactive groups: 0

Topological Properties
Globularity: 0.0165812	Sterimol/B1: 2.24202	Sterimol/B2: 3.07192	Sterimol/B3: 3.55347
Sterimol/B4: 5.5723	Sterimol/L: 18.0558

Surface and Volume Properties
Accessible surface: 539.007	Positive charged surface: 273.783	Negative charged surface: 260.042	Volume: 283.25
Hydrophobic surface: 457.673	Hydrophilic surface: 81.334

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.