MMsINC Database Search


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

MMsINC code: MMs00598615

Type: Neutral
Formula: C₁₅H₁₅ClN₂O

SMILES:

Clc1ncccc1C(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C15H15ClN2O/c1-10(2)11-5-7-12(8-6-11)18-15(19)13-4-3-9-17-14(13)16/h3-10H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3564 kcal/mol

Physical Properties
Molecular Weight: 274.751 g/mol	logS: -4.64664	SlogP: 4.1107	Reactive groups: 0

Topological Properties
Globularity: 0.038992	Sterimol/B1: 2.49538	Sterimol/B2: 2.91565	Sterimol/B3: 4.29214
Sterimol/B4: 5.7214	Sterimol/L: 16.3889

Surface and Volume Properties
Accessible surface: 511.422	Positive charged surface: 292.568	Negative charged surface: 218.854	Volume: 261.75
Hydrophobic surface: 419.654	Hydrophilic surface: 91.768

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.