MMsINC Database Search


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MMsINC code: MMs02177802

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C(=O)c1c2c([nH]c1C)cc1[nH]c(C)c(c1c2)C(OCC)=O)CC

InChI:

InChI=1/C18H20N2O4/c1-5-23-17(21)15-9(3)19-13-8-14-12(7-11(13)15)16(10(4)20-14)18(22)24-6-2/h7-8,19-20H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0185 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -4.00934	SlogP: 3.61944	Reactive groups: 0

Topological Properties
Globularity: 0.0495565	Sterimol/B1: 2.19276	Sterimol/B2: 2.43176	Sterimol/B3: 4.49625
Sterimol/B4: 9.38933	Sterimol/L: 13.6481

Surface and Volume Properties
Accessible surface: 624.579	Positive charged surface: 386.799	Negative charged surface: 226.81	Volume: 314.75
Hydrophobic surface: 454.799	Hydrophilic surface: 169.78

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.