MMsINC Database Search


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MMsINC code: MMs00254166

Type: Neutral
Formula: C₁₈H₂₀N₄O₄

SMILES:

O=C1N(C)C(=O)N(C)C(=C1)C(=O)Nc1ccc(cc1)C(=O)N1CCCC1

InChI:

InChI=1/C18H20N4O4/c1-20-14(11-15(23)21(2)18(20)26)16(24)19-13-7-5-12(6-8-13)17(25)22-9-3-4-10-22/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7823 kcal/mol

Physical Properties
Molecular Weight: 356.382 g/mol	logS: -3.08882	SlogP: 1.2688	Reactive groups: 0

Topological Properties
Globularity: 0.0151404	Sterimol/B1: 2.00191	Sterimol/B2: 2.49013	Sterimol/B3: 3.31557
Sterimol/B4: 6.94195	Sterimol/L: 19.4816

Surface and Volume Properties
Accessible surface: 595.537	Positive charged surface: 422.362	Negative charged surface: 173.175	Volume: 326.5
Hydrophobic surface: 456.925	Hydrophilic surface: 138.612

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.