MMsINC Database Search


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MMsINC code: MMs02360721

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C(=O)NCCNC(OCc1ccccc1)=O)c1ccccc1

InChI:

InChI=1/C17H18N2O4/c20-16(22-13-14-7-3-1-4-8-14)18-11-12-19-17(21)23-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9116 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.58955	SlogP: 2.9678	Reactive groups: 0

Topological Properties
Globularity: 0.03556	Sterimol/B1: 2.79522	Sterimol/B2: 3.10672	Sterimol/B3: 4.34783
Sterimol/B4: 4.69887	Sterimol/L: 21.1533

Surface and Volume Properties
Accessible surface: 622.137	Positive charged surface: 380.096	Negative charged surface: 242.041	Volume: 302
Hydrophobic surface: 490.241	Hydrophilic surface: 131.896

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.