MMsINC Database Search


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

MMsINC code: MMs00864958

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₂

SMILES:

Clc1cc(N2C(=O)c3c(N(Cc4ccccc4)C2=O)cccc3)ccc1

InChI:

InChI=1/C21H15ClN2O2/c22-16-9-6-10-17(13-16)24-20(25)18-11-4-5-12-19(18)23(21(24)26)14-15-7-2-1-3-8-15/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0056 kcal/mol

Physical Properties
Molecular Weight: 362.816 g/mol	logS: -6.05197	SlogP: 5.3934	Reactive groups: 0

Topological Properties
Globularity: 0.125184	Sterimol/B1: 2.61553	Sterimol/B2: 2.90033	Sterimol/B3: 4.95378
Sterimol/B4: 9.51597	Sterimol/L: 14.9301

Surface and Volume Properties
Accessible surface: 586.104	Positive charged surface: 283.469	Negative charged surface: 302.634	Volume: 329.375
Hydrophobic surface: 527.603	Hydrophilic surface: 58.501

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.