MMsINC Database Search


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

MMsINC code: MMs03077025

Type: Neutral
Formula: C₁₉H₂₂ClN₅O₃

SMILES:

Clc1c2c(nc(nc2N)N)ccc1CN(C)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C19H22ClN5O3/c1-25(11-7-13(26-2)17(28-4)14(8-11)27-3)9-10-5-6-12-15(16(10)20)18(21)24-19(22)23-12/h5-8H,9H2,1-4H3,(H4,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.058 kcal/mol

Physical Properties
Molecular Weight: 403.87 g/mol	logS: -5.06992	SlogP: 3.3762	Reactive groups: 0

Topological Properties
Globularity: 0.202703	Sterimol/B1: 2.02168	Sterimol/B2: 3.2462	Sterimol/B3: 5.531
Sterimol/B4: 8.50101	Sterimol/L: 15.3279

Surface and Volume Properties
Accessible surface: 630.073	Positive charged surface: 495.3	Negative charged surface: 129.102	Volume: 360.625
Hydrophobic surface: 423.923	Hydrophilic surface: 206.15

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.