MMsINC Database Search


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MMsINC code: MMs00663061

Type: Neutral
Formula: C₁₈H₂₃ClN₆O₃

SMILES:

Clc1cc(Nc2nc(nc(n2)N2CCOCC2)N2CCOCC2)c(OC)cc1

InChI:

InChI=1/C18H23ClN6O3/c1-26-15-3-2-13(19)12-14(15)20-16-21-17(24-4-8-27-9-5-24)23-18(22-16)25-6-10-28-11-7-25/h2-3,12H,4-11H2,1H3,(H,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.005 kcal/mol

Physical Properties
Molecular Weight: 406.874 g/mol	logS: -5.09819	SlogP: 1.9504	Reactive groups: 0

Topological Properties
Globularity: 0.083133	Sterimol/B1: 2.33932	Sterimol/B2: 2.37496	Sterimol/B3: 5.68126
Sterimol/B4: 10.5306	Sterimol/L: 15.3385

Surface and Volume Properties
Accessible surface: 645.152	Positive charged surface: 510.686	Negative charged surface: 134.466	Volume: 364.375
Hydrophobic surface: 537.563	Hydrophilic surface: 107.589

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules: no related molecules available.