MMsINC Database Search


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MMsINC code: MMs02979095

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NCC(OC)OC

InChI:

InChI=1/C17H24N2O4/c1-12-4-6-13(7-5-12)11-19-14(8-9-15(19)20)17(21)18-10-16(22-2)23-3/h4-7,14,16H,8-11H2,1-3H3,(H,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4322 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -2.47005	SlogP: 1.48752	Reactive groups: 0

Topological Properties
Globularity: 0.0736898	Sterimol/B1: 2.86019	Sterimol/B2: 2.91287	Sterimol/B3: 4.58778
Sterimol/B4: 7.27016	Sterimol/L: 16.9438

Surface and Volume Properties
Accessible surface: 606.946	Positive charged surface: 443.965	Negative charged surface: 162.982	Volume: 321
Hydrophobic surface: 523.789	Hydrophilic surface: 83.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.