MMsINC Database Search


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MMsINC code: MMs01658464

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3356 kcal/mol

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

Topological Properties
Globularity: 0.0342794	Sterimol/B1: 2.21535	Sterimol/B2: 2.80465	Sterimol/B3: 4.92981
Sterimol/B4: 6.16037	Sterimol/L: 17.1281

Surface and Volume Properties
Accessible surface: 570.29	Positive charged surface: 363.729	Negative charged surface: 201.455	Volume: 301.75
Hydrophobic surface: 402.869	Hydrophilic surface: 167.421

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.