MMsINC Database Search


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MMsINC code: MMs00236905

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(CC)c1ccc(NC(=O)C2CCCN(C2)c2ncccn2)cc1

InChI:

InChI=1/C18H22N4O2/c1-2-24-16-8-6-15(7-9-16)21-17(23)14-5-3-12-22(13-14)18-19-10-4-11-20-18/h4,6-11,14H,2-3,5,12-13H2,1H3,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1454 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -3.49977	SlogP: 2.7304	Reactive groups: 0

Topological Properties
Globularity: 0.0407258	Sterimol/B1: 3.42031	Sterimol/B2: 4.19323	Sterimol/B3: 4.90058
Sterimol/B4: 5.83068	Sterimol/L: 19.2738

Surface and Volume Properties
Accessible surface: 606.817	Positive charged surface: 458.519	Negative charged surface: 148.298	Volume: 320.125
Hydrophobic surface: 513.838	Hydrophilic surface: 92.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.