MMsINC Database Search


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

MMsINC code: MMs01059693

Type: Neutral
Formula: C₂₂H₂₀ClN₅O

SMILES:

Clc1cccc(-n2nc(c3c2nc(cc3C(=O)Nc2nccc(c2)C)C)C)c1C

InChI:

InChI=1/C22H20ClN5O/c1-12-8-9-24-19(10-12)26-22(29)16-11-13(2)25-21-20(16)15(4)27-28(21)18-7-5-6-17(23)14(18)3/h5-11H,1-4H3,(H,24,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.052 kcal/mol

Physical Properties
Molecular Weight: 405.889 g/mol	logS: -6.38296	SlogP: 4.95488	Reactive groups: 0

Topological Properties
Globularity: 0.0499487	Sterimol/B1: 2.68	Sterimol/B2: 4.73747	Sterimol/B3: 5.24274
Sterimol/B4: 5.83595	Sterimol/L: 19.537

Surface and Volume Properties
Accessible surface: 670.558	Positive charged surface: 393.051	Negative charged surface: 272.046	Volume: 377.625
Hydrophobic surface: 620.762	Hydrophilic surface: 49.796

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.