MMsINC Database Search


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MMsINC code: MMs00256129

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccncc2)cc1)CCOCC

InChI:

InChI=1/C17H18N2O4/c1-2-22-11-12-23-17(21)14-3-5-15(6-4-14)19-16(20)13-7-9-18-10-8-13/h3-10H,2,11-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0906 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -2.94831	SlogP: 2.5272	Reactive groups: 0

Topological Properties
Globularity: 0.0332203	Sterimol/B1: 2.26336	Sterimol/B2: 2.45233	Sterimol/B3: 4.3354
Sterimol/B4: 7.22266	Sterimol/L: 19.0293

Surface and Volume Properties
Accessible surface: 606.878	Positive charged surface: 423.131	Negative charged surface: 183.748	Volume: 301.375
Hydrophobic surface: 486.075	Hydrophilic surface: 120.803

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.