MMsINC Database Search


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

MMsINC code: MMs00908525

Type: Neutral
Formula: C₂₄H₂₀ClN₃O₂

SMILES:

Clc1cc(NC(=O)CN2c3c(cccc3)C(=NCC2=O)c2ccccc2)ccc1C

InChI:

InChI=1/C24H20ClN3O2/c1-16-11-12-18(13-20(16)25)27-22(29)15-28-21-10-6-5-9-19(21)24(26-14-23(28)30)17-7-3-2-4-8-17/h2-13H,14-15H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.626 kcal/mol

Physical Properties
Molecular Weight: 417.896 g/mol	logS: -6.68859	SlogP: 4.47112	Reactive groups: 0

Topological Properties
Globularity: 0.059783	Sterimol/B1: 3.07671	Sterimol/B2: 4.46652	Sterimol/B3: 4.91914
Sterimol/B4: 4.9755	Sterimol/L: 19.9984

Surface and Volume Properties
Accessible surface: 681.004	Positive charged surface: 369.229	Negative charged surface: 311.775	Volume: 388.625
Hydrophobic surface: 604.623	Hydrophilic surface: 76.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.