MMsINC Database Search


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MMsINC code: MMs00447572

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

O1C(CN(CC1C)C(=O)NC(Cc1ccccc1)C(OC)=O)C

InChI:

InChI=1/C17H24N2O4/c1-12-10-19(11-13(2)23-12)17(21)18-15(16(20)22-3)9-14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3,(H,18,21)/t12-,13+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.349 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -2.68178	SlogP: 1.58947	Reactive groups: 0

Topological Properties
Globularity: 0.198475	Sterimol/B1: 2.38705	Sterimol/B2: 6.1596	Sterimol/B3: 6.63351
Sterimol/B4: 6.76762	Sterimol/L: 13.5386

Surface and Volume Properties
Accessible surface: 595.704	Positive charged surface: 416.513	Negative charged surface: 179.191	Volume: 317
Hydrophobic surface: 485.187	Hydrophilic surface: 110.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.