MMsINC Database Search


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MMsINC code: MMs01561999

Type: Neutral
Formula: C₂₃H₂₄N₂O₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)COC(=O)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C23H24N2O4/c1-28-17-9-6-15(7-10-17)13-24-22(26)14-29-23(27)16-8-11-21-19(12-16)18-4-2-3-5-20(18)25-21/h6-12,25H,2-5,13-14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4249 kcal/mol

Physical Properties
Molecular Weight: 392.455 g/mol	logS: -5.13617	SlogP: 3.79484	Reactive groups: 0

Topological Properties
Globularity: 0.0176676	Sterimol/B1: 2.75859	Sterimol/B2: 2.86336	Sterimol/B3: 4.65979
Sterimol/B4: 6.37369	Sterimol/L: 24.2635

Surface and Volume Properties
Accessible surface: 714.595	Positive charged surface: 500.952	Negative charged surface: 207.907	Volume: 381
Hydrophobic surface: 580.84	Hydrophilic surface: 133.755

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.