MMsINC Database Search


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

MMsINC code: MMs00179330

Type: Neutral
Formula: C₂₀H₂₂ClN₅O₂

SMILES:

Clc1nc(nc(n1)Nc1ccc(cc1)C(C)C)Nc1ccc(OC)cc1OC

InChI:

InChI=1/C20H22ClN5O2/c1-12(2)13-5-7-14(8-6-13)22-19-24-18(21)25-20(26-19)23-16-10-9-15(27-3)11-17(16)28-4/h5-12H,1-4H3,(H2,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2408 kcal/mol

Physical Properties
Molecular Weight: 399.882 g/mol	logS: -7.83547	SlogP: 5.1528	Reactive groups: 0

Topological Properties
Globularity: 0.0203922	Sterimol/B1: 2.26842	Sterimol/B2: 4.34853	Sterimol/B3: 4.7673
Sterimol/B4: 6.44607	Sterimol/L: 19.6064

Surface and Volume Properties
Accessible surface: 687.627	Positive charged surface: 459.247	Negative charged surface: 228.38	Volume: 372.25
Hydrophobic surface: 538.591	Hydrophilic surface: 149.036

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.