MMsINC Database Search


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

MMsINC code: MMs01241640

Type: Neutral
Formula: C₂₁H₁₅ClN₂O

SMILES:

Clc1ccc(NC(=O)c2n3c(cc2-c2ccccc2)C=CC=C3)cc1

InChI:

InChI=1/C21H15ClN2O/c22-16-9-11-17(12-10-16)23-21(25)20-19(15-6-2-1-3-7-15)14-18-8-4-5-13-24(18)20/h1-14H,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8216 kcal/mol

Physical Properties
Molecular Weight: 346.817 g/mol	logS: -6.0594	SlogP: 5.5583	Reactive groups: 0

Topological Properties
Globularity: 0.0693693	Sterimol/B1: 2.41716	Sterimol/B2: 2.78025	Sterimol/B3: 3.69508
Sterimol/B4: 10.4652	Sterimol/L: 15.7867

Surface and Volume Properties
Accessible surface: 581.87	Positive charged surface: 267.879	Negative charged surface: 313.991	Volume: 326.625
Hydrophobic surface: 546.246	Hydrophilic surface: 35.624

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.