MMsINC Database Search


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MMsINC code: MMs01658465

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O1C(CN(CC1C)C(=O)COC(=O)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C17H20N2O4/c1-11-8-19(9-12(2)23-11)16(20)10-22-17(21)14-7-18-15-6-4-3-5-13(14)15/h3-7,11-12,18H,8-10H2,1-2H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.13 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -3.06899	SlogP: 1.9605	Reactive groups: 0

Topological Properties
Globularity: 0.0316865	Sterimol/B1: 3.02425	Sterimol/B2: 3.3937	Sterimol/B3: 3.67581
Sterimol/B4: 5.50825	Sterimol/L: 18.4221

Surface and Volume Properties
Accessible surface: 576.296	Positive charged surface: 363.106	Negative charged surface: 206.934	Volume: 302
Hydrophobic surface: 408.388	Hydrophilic surface: 167.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.