MMsINC Database Search


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MMsINC code: MMs00893076

Type: Neutral
Formula: C₂₃H₂₄N₂O₄

SMILES:

O(C)c1ccc(NC(=O)Cn2c(cc(C(OCC)=O)c2C)-c2ccccc2)cc1

InChI:

InChI=1/C23H24N2O4/c1-4-29-23(27)20-14-21(17-8-6-5-7-9-17)25(16(20)2)15-22(26)24-18-10-12-19(28-3)13-11-18/h5-14H,4,15H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.726 kcal/mol

Physical Properties
Molecular Weight: 392.455 g/mol	logS: -5.18643	SlogP: 4.55392	Reactive groups: 0

Topological Properties
Globularity: 0.0825346	Sterimol/B1: 2.45951	Sterimol/B2: 2.90577	Sterimol/B3: 6.11685
Sterimol/B4: 9.40725	Sterimol/L: 19.5897

Surface and Volume Properties
Accessible surface: 698.869	Positive charged surface: 450.833	Negative charged surface: 248.037	Volume: 385.125
Hydrophobic surface: 596.667	Hydrophilic surface: 102.202

Pharmacophoric Properties
Hydrogen bond donors: 1	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.