MMsINC Database Search


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MMsINC code: MMs01228234

Type: Neutral
Formula: C₁₈H₁₇ClN₄O

SMILES:

Clc1cc(Nc2nc(N3CCOCC3)c3c(n2)cccc3)ccc1

InChI:

InChI=1/C18H17ClN4O/c19-13-4-3-5-14(12-13)20-18-21-16-7-2-1-6-15(16)17(22-18)23-8-10-24-11-9-23/h1-7,12H,8-11H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.449 kcal/mol

Physical Properties
Molecular Weight: 340.814 g/mol	logS: -5.62092	SlogP: 3.8634	Reactive groups: 0

Topological Properties
Globularity: 0.0745668	Sterimol/B1: 2.81881	Sterimol/B2: 3.21849	Sterimol/B3: 4.05732
Sterimol/B4: 8.13631	Sterimol/L: 15.0393

Surface and Volume Properties
Accessible surface: 572.43	Positive charged surface: 360.422	Negative charged surface: 208.361	Volume: 314
Hydrophobic surface: 502.579	Hydrophilic surface: 69.851

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.