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MMsINC code: MMs00933305

Type: Neutral
Formula: C₁₇H₂₆N₂O₄

SMILES:

O(CC(O)CN1CCN(CC1)C(=O)c1ccccc1)CCOC

InChI:

InChI=1/C17H26N2O4/c1-22-11-12-23-14-16(20)13-18-7-9-19(10-8-18)17(21)15-5-3-2-4-6-15/h2-6,16,20H,7-14H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.624 kcal/mol

Physical Properties
Molecular Weight: 322.405 g/mol	logS: -1.55449	SlogP: 0.4683	Reactive groups: 0

Topological Properties
Globularity: 0.0549669	Sterimol/B1: 2.55156	Sterimol/B2: 3.32051	Sterimol/B3: 4.77668
Sterimol/B4: 7.18228	Sterimol/L: 18.4714

Surface and Volume Properties
Accessible surface: 630.32	Positive charged surface: 489.43	Negative charged surface: 140.89	Volume: 323.5
Hydrophobic surface: 539.716	Hydrophilic surface: 90.604

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

MMs00933306
CHEMDIV-ZINC04305724