MMsINC Database Search


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

MMsINC code: MMs03134504

Type: Neutral
Formula: C₂₂H₁₇Cl₂N₃

SMILES:

Clc1cc(ccc1Cl)\C=N\c1nc2c(n1Cc1ccc(cc1)C)cccc2

InChI:

InChI=1/C22H17Cl2N3/c1-15-6-8-16(9-7-15)14-27-21-5-3-2-4-20(21)26-22(27)25-13-17-10-11-18(23)19(24)12-17/h2-13H,14H2,1H3/b25-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9195 kcal/mol

Physical Properties
Molecular Weight: 394.305 g/mol	logS: -7.93547	SlogP: 6.71682	Reactive groups: 0

Topological Properties
Globularity: 0.09183	Sterimol/B1: 2.20635	Sterimol/B2: 2.33819	Sterimol/B3: 5.26954
Sterimol/B4: 11.0117	Sterimol/L: 16.4943

Surface and Volume Properties
Accessible surface: 651.891	Positive charged surface: 311.722	Negative charged surface: 340.17	Volume: 368.375
Hydrophobic surface: 595.24	Hydrophilic surface: 56.651

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.