MMsINC Database Search


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MMsINC code: MMs01291363

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O1CCN(CC1)C(=O)C(N1C(=O)c2c(cccc2)C1=O)C(C)C

InChI:

InChI=1/C17H20N2O4/c1-11(2)14(17(22)18-7-9-23-10-8-18)19-15(20)12-5-3-4-6-13(12)16(19)21/h3-6,11,14H,7-10H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0395 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -3.02354	SlogP: 1.166	Reactive groups: 0

Topological Properties
Globularity: 0.126905	Sterimol/B1: 2.33619	Sterimol/B2: 3.59362	Sterimol/B3: 4.33822
Sterimol/B4: 7.32298	Sterimol/L: 14.8192

Surface and Volume Properties
Accessible surface: 523.834	Positive charged surface: 344.088	Negative charged surface: 179.745	Volume: 296.25
Hydrophobic surface: 403.398	Hydrophilic surface: 120.436

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.