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MMsINC code: MMs02059254

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O1CCN(CC1)C(CNC(=O)C1CC1)c1cc2OCOc2cc1

InChI:

InChI=1/C17H22N2O4/c20-17(12-1-2-12)18-10-14(19-5-7-21-8-6-19)13-3-4-15-16(9-13)23-11-22-15/h3-4,9,12,14H,1-2,5-8,10-11H2,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.399 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -1.98434	SlogP: 1.4103	Reactive groups: 0

Topological Properties
Globularity: 0.15307	Sterimol/B1: 2.44733	Sterimol/B2: 4.64909	Sterimol/B3: 6.23146
Sterimol/B4: 6.25487	Sterimol/L: 15.5135

Surface and Volume Properties
Accessible surface: 562.671	Positive charged surface: 415.002	Negative charged surface: 147.669	Volume: 303.75
Hydrophobic surface: 411.903	Hydrophilic surface: 150.768

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs02059255
IFLAB-ZINC04568671