MMsINC Database Search


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MMsINC code: MMs00414827

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(C)c1ccccc1CNC(=O)C1CCN(CC1)c1ncccn1

InChI:

InChI=1/C18H22N4O2/c1-24-16-6-3-2-5-15(16)13-21-17(23)14-7-11-22(12-8-14)18-19-9-4-10-20-18/h2-6,9-10,14H,7-8,11-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3092 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -3.1166	SlogP: 2.2844	Reactive groups: 0

Topological Properties
Globularity: 0.0800334	Sterimol/B1: 2.4297	Sterimol/B2: 2.49858	Sterimol/B3: 5.83286
Sterimol/B4: 7.11734	Sterimol/L: 17.9371

Surface and Volume Properties
Accessible surface: 610.723	Positive charged surface: 471.356	Negative charged surface: 139.367	Volume: 321.25
Hydrophobic surface: 536.523	Hydrophilic surface: 74.2

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.