MMsINC Database Search


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MMsINC code: MMs02826511

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C(=O)c1cccnc1)CCCCCOC(=O)c1cccnc1

InChI:

InChI=1/C17H18N2O4/c20-16(14-6-4-8-18-12-14)22-10-2-1-3-11-23-17(21)15-7-5-9-19-13-15/h4-9,12-13H,1-3,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9994 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -2.03171	SlogP: 2.6607	Reactive groups: 0

Topological Properties
Globularity: 0.00594605	Sterimol/B1: 2.375	Sterimol/B2: 2.37621	Sterimol/B3: 3.82137
Sterimol/B4: 3.89321	Sterimol/L: 21.9482

Surface and Volume Properties
Accessible surface: 615.591	Positive charged surface: 447.296	Negative charged surface: 168.295	Volume: 301.5
Hydrophobic surface: 507.476	Hydrophilic surface: 108.115

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.