MMsINC Database Search


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

MMsINC code: MMs01293692

Type: Neutral
Formula: C₂₂H₁₈ClN₅O

SMILES:

Clc1ccc(cc1)C(=O)Nc1n(c2nc3c(nc2c1C#N)cccc3)CCCC

InChI:

InChI=1/C22H18ClN5O/c1-2-3-12-28-20(27-22(29)14-8-10-15(23)11-9-14)16(13-24)19-21(28)26-18-7-5-4-6-17(18)25-19/h4-11H,2-3,12H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.949 kcal/mol

Physical Properties
Molecular Weight: 403.873 g/mol	logS: -6.95708	SlogP: 5.42838	Reactive groups: 0

Topological Properties
Globularity: 0.0596882	Sterimol/B1: 2.42929	Sterimol/B2: 3.22983	Sterimol/B3: 4.23487
Sterimol/B4: 10.8378	Sterimol/L: 19.3921

Surface and Volume Properties
Accessible surface: 694.303	Positive charged surface: 365.481	Negative charged surface: 328.822	Volume: 376.25
Hydrophobic surface: 528.701	Hydrophilic surface: 165.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.