MMsINC Database Search


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MMsINC code: MMs02090562

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C(=O)c1c(-c2ccccc2)c([nH]c1C)C(=O)C(=O)NCC)CC

InChI:

InChI=1/C18H20N2O4/c1-4-19-17(22)16(21)15-14(12-9-7-6-8-10-12)13(11(3)20-15)18(23)24-5-2/h6-10,20H,4-5H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1555 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -4.23442	SlogP: 2.48562	Reactive groups: 0

Topological Properties
Globularity: 0.0655954	Sterimol/B1: 2.86283	Sterimol/B2: 4.25092	Sterimol/B3: 5.87156
Sterimol/B4: 6.65861	Sterimol/L: 17.6848

Surface and Volume Properties
Accessible surface: 609.79	Positive charged surface: 391.788	Negative charged surface: 218.001	Volume: 318
Hydrophobic surface: 441.763	Hydrophilic surface: 168.027

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.