MMsINC Database Search


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MMsINC code: MMs01275757

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

O1CCOc2c1cc(cc2)C(=O)NNC(=O)c1ccc(cc1)C

InChI:

InChI=1/C17H16N2O4/c1-11-2-4-12(5-3-11)16(20)18-19-17(21)13-6-7-14-15(10-13)23-9-8-22-14/h2-7,10H,8-9H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1413 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -4.30692	SlogP: 1.84102	Reactive groups: 0

Topological Properties
Globularity: 0.00555934	Sterimol/B1: 2.90105	Sterimol/B2: 2.92843	Sterimol/B3: 3.05096
Sterimol/B4: 4.92559	Sterimol/L: 19.7332

Surface and Volume Properties
Accessible surface: 567.275	Positive charged surface: 340.959	Negative charged surface: 226.316	Volume: 289.875
Hydrophobic surface: 450.368	Hydrophilic surface: 116.907

Pharmacophoric Properties
Hydrogen bond donors: 2	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.