MMsINC Database Search


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MMsINC code: MMs00749200

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O(CC)c1ccccc1CC1C(=O)N(C)C(=O)N(C)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3591 kcal/mol

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

Topological Properties
Globularity: 0.0865921	Sterimol/B1: 1.969	Sterimol/B2: 3.0083	Sterimol/B3: 4.06825
Sterimol/B4: 8.45353	Sterimol/L: 12.7898

Surface and Volume Properties
Accessible surface: 512.792	Positive charged surface: 371.333	Negative charged surface: 141.458	Volume: 271.875
Hydrophobic surface: 409.944	Hydrophilic surface: 102.848

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.