MMsINC Database Search


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

MMsINC code: MMs00701559

Type: Neutral
Formula: C₂₂H₁₈ClN₃O

SMILES:

Clc1ccccc1C(=O)N\N=C\c1ccc(N2Cc3c(C2)cccc3)cc1

InChI:

InChI=1/C22H18ClN3O/c23-21-8-4-3-7-20(21)22(27)25-24-13-16-9-11-19(12-10-16)26-14-17-5-1-2-6-18(17)15-26/h1-13H,14-15H2,(H,25,27)/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.879 kcal/mol

Physical Properties
Molecular Weight: 375.859 g/mol	logS: -6.09015	SlogP: 5.1569	Reactive groups: 0

Topological Properties
Globularity: 0.0109406	Sterimol/B1: 2.097	Sterimol/B2: 3.87874	Sterimol/B3: 4.45207
Sterimol/B4: 5.20411	Sterimol/L: 21.9955

Surface and Volume Properties
Accessible surface: 648.175	Positive charged surface: 347.704	Negative charged surface: 300.471	Volume: 355.375
Hydrophobic surface: 568.62	Hydrophilic surface: 79.555

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.