MMsINC Database Search


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MMsINC code: MMs01402658

Type: Neutral
Formula: C₁₆H₂₂N₄O₄

SMILES:

O=C(NCCNC(=O)C)c1ccc(cc1)C(=O)NCCNC(=O)C

InChI:

InChI=1/C16H22N4O4/c1-11(21)17-7-9-19-15(23)13-3-5-14(6-4-13)16(24)20-10-8-18-12(2)22/h3-6H,7-10H2,1-2H3,(H,17,21)(H,18,22)(H,19,23)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.079 kcal/mol

Physical Properties
Molecular Weight: 334.376 g/mol	logS: -2.037	SlogP: -0.5816	Reactive groups: 0

Topological Properties
Globularity: 0.00606957	Sterimol/B1: 2.37593	Sterimol/B2: 2.51247	Sterimol/B3: 2.79626
Sterimol/B4: 7.40643	Sterimol/L: 22.2619

Surface and Volume Properties
Accessible surface: 644.514	Positive charged surface: 415.991	Negative charged surface: 228.522	Volume: 320.25
Hydrophobic surface: 448.108	Hydrophilic surface: 196.406

Pharmacophoric Properties
Hydrogen bond donors: 4	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.