MMsINC Database Search


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MMsINC code: MMs00317385

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O1C(CN(CC1C)C(=O)C(N1C(=O)c2c(cccc2)C1=O)C)C

InChI:

InChI=1/C17H20N2O4/c1-10-8-18(9-11(2)23-10)15(20)12(3)19-16(21)13-6-4-5-7-14(13)17(19)22/h4-7,10-12H,8-9H2,1-3H3/t10-,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6588 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -3.27442	SlogP: 1.3069	Reactive groups: 0

Topological Properties
Globularity: 0.147625	Sterimol/B1: 2.45761	Sterimol/B2: 3.40508	Sterimol/B3: 5.06757
Sterimol/B4: 5.88159	Sterimol/L: 15.3025

Surface and Volume Properties
Accessible surface: 536.948	Positive charged surface: 338.786	Negative charged surface: 198.163	Volume: 299.625
Hydrophobic surface: 387.734	Hydrophilic surface: 149.214

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.