MMsINC Database Search


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MMsINC code: MMs03668536

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

O(C(=O)C1CCN(CC1)C(=O)c1cc(NC(=O)C(C)C)ccc1)C

InChI:

InChI=1/C18H24N2O4/c1-12(2)16(21)19-15-6-4-5-14(11-15)17(22)20-9-7-13(8-10-20)18(23)24-3/h4-6,11-13H,7-10H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6516 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -2.75504	SlogP: 2.3063	Reactive groups: 0

Topological Properties
Globularity: 0.107382	Sterimol/B1: 3.646	Sterimol/B2: 4.10028	Sterimol/B3: 5.46352
Sterimol/B4: 5.94604	Sterimol/L: 17.8033

Surface and Volume Properties
Accessible surface: 601.793	Positive charged surface: 436.647	Negative charged surface: 165.146	Volume: 324.75
Hydrophobic surface: 467.05	Hydrophilic surface: 134.743

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.