MMsINC Database Search


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MMsINC code: MMs00120813

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

o1nc(-c2ccccc2)c(C(=O)N2CCC(CC2)C(OC)=O)c1C

InChI:

InChI=1/C18H20N2O4/c1-12-15(16(19-24-12)13-6-4-3-5-7-13)17(21)20-10-8-14(9-11-20)18(22)23-2/h3-7,14H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4738 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.49697	SlogP: 2.67522	Reactive groups: 0

Topological Properties
Globularity: 0.147554	Sterimol/B1: 2.1472	Sterimol/B2: 3.88032	Sterimol/B3: 4.42302
Sterimol/B4: 7.91	Sterimol/L: 15.6543

Surface and Volume Properties
Accessible surface: 579.531	Positive charged surface: 368.117	Negative charged surface: 211.414	Volume: 313
Hydrophobic surface: 497.242	Hydrophilic surface: 82.289

Pharmacophoric Properties
Hydrogen bond donors: 0	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.