MMsINC Database Search


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

MMsINC code: MMs02597115

Type: Neutral
Formula: C₁₅H₁₅ClN₂O

SMILES:

Clc1cccc(NCC(=O)Nc2ccccc2)c1C

InChI:

InChI=1/C15H15ClN2O/c1-11-13(16)8-5-9-14(11)17-10-15(19)18-12-6-3-2-4-7-12/h2-9,17H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6809 kcal/mol

Physical Properties
Molecular Weight: 274.751 g/mol	logS: -4.07253	SlogP: 3.69902	Reactive groups: 0

Topological Properties
Globularity: 0.016353	Sterimol/B1: 2.13503	Sterimol/B2: 2.54408	Sterimol/B3: 2.99324
Sterimol/B4: 6.60092	Sterimol/L: 16.6545

Surface and Volume Properties
Accessible surface: 509.004	Positive charged surface: 271.545	Negative charged surface: 237.459	Volume: 261.625
Hydrophobic surface: 457.446	Hydrophilic surface: 51.558

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.