MMsINC Database Search


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MMsINC code: MMs01901746

Type: Neutral
Formula: C₁₈H₂₂ClN₅O₂

SMILES:

Clc1cc(ccc1OC)/C(=N\Nc1nc(nc(c1)C)N1CCOCC1)/C

InChI:

InChI=1/C18H22ClN5O2/c1-12-10-17(21-18(20-12)24-6-8-26-9-7-24)23-22-13(2)14-4-5-16(25-3)15(19)11-14/h4-5,10-11H,6-9H2,1-3H3,(H,20,21,23)/b22-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.542 kcal/mol

Physical Properties
Molecular Weight: 375.86 g/mol	logS: -4.44588	SlogP: 3.11972	Reactive groups: 0

Topological Properties
Globularity: 0.0369458	Sterimol/B1: 1.969	Sterimol/B2: 3.37033	Sterimol/B3: 3.77936
Sterimol/B4: 9.84859	Sterimol/L: 17.7237

Surface and Volume Properties
Accessible surface: 654.257	Positive charged surface: 462.512	Negative charged surface: 191.745	Volume: 348.125
Hydrophobic surface: 582.024	Hydrophilic surface: 72.233

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.