MMsINC Database Search


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MMsINC code: MMs00179345

Type: Neutral
Formula: C₂₃H₂₀N₂O₄

SMILES:

o1c2cc(C)c(cc2nc1-c1cc(NC(=O)c2cc(OC)ccc2)ccc1O)C

InChI:

InChI=1/C23H20N2O4/c1-13-9-19-21(10-14(13)2)29-23(25-19)18-12-16(7-8-20(18)26)24-22(27)15-5-4-6-17(11-15)28-3/h4-12,26H,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.543 kcal/mol

Physical Properties
Molecular Weight: 388.423 g/mol	logS: -7.30681	SlogP: 5.07814	Reactive groups: 0

Topological Properties
Globularity: 0.012489	Sterimol/B1: 2.50202	Sterimol/B2: 2.65976	Sterimol/B3: 3.04454
Sterimol/B4: 10.3061	Sterimol/L: 19.2697

Surface and Volume Properties
Accessible surface: 674.895	Positive charged surface: 424.18	Negative charged surface: 250.716	Volume: 367.375
Hydrophobic surface: 552.466	Hydrophilic surface: 122.429

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.