MMsINC Database Search


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MMsINC code: MMs00534881

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O(CC)c1ccc(cc1)CC1C(=O)N(C)C(=O)N(C)C1=O

InChI:

InChI=1/C15H18N2O4/c1-4-21-11-7-5-10(6-8-11)9-12-13(18)16(2)15(20)17(3)14(12)19/h5-8,12H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7755 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.27925	SlogP: 1.29437	Reactive groups: 0

Topological Properties
Globularity: 0.0367703	Sterimol/B1: 2.68218	Sterimol/B2: 3.30371	Sterimol/B3: 4.30213
Sterimol/B4: 5.20103	Sterimol/L: 16.1108

Surface and Volume Properties
Accessible surface: 522.088	Positive charged surface: 376.12	Negative charged surface: 145.968	Volume: 270.75
Hydrophobic surface: 408.303	Hydrophilic surface: 113.785

Pharmacophoric Properties
Hydrogen bond donors: 0	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.