MMsINC Database Search


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MMsINC code: MMs01192580

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

O(CC)c1c2cc(n(c2ccc1)CCOC)C(=O)NCCOC

InChI:

InChI=1/C17H24N2O4/c1-4-23-16-7-5-6-14-13(16)12-15(19(14)9-11-22-3)17(20)18-8-10-21-2/h5-7,12H,4,8-11H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0698 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -2.53071	SlogP: 2.329	Reactive groups: 0

Topological Properties
Globularity: 0.0598968	Sterimol/B1: 1.98148	Sterimol/B2: 2.46668	Sterimol/B3: 3.8551
Sterimol/B4: 12.616	Sterimol/L: 13.8933

Surface and Volume Properties
Accessible surface: 634.151	Positive charged surface: 497.252	Negative charged surface: 130.923	Volume: 320
Hydrophobic surface: 555.098	Hydrophilic surface: 79.053

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.