MMsINC Database Search


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MMsINC code: MMs03685442

Type: Neutral
Formula: C₂₃H₂₄N₂O₄

SMILES:

O1c2cc(ccc2OC1)Cn1c(CC)c(-c2ccccc2OC)c(C(=O)N)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.17 kcal/mol

Physical Properties
Molecular Weight: 392.455 g/mol	logS: -5.00254	SlogP: 4.17679	Reactive groups: 0

Topological Properties
Globularity: 0.301544	Sterimol/B1: 2.16409	Sterimol/B2: 4.76171	Sterimol/B3: 6.18269
Sterimol/B4: 8.04973	Sterimol/L: 15.4242

Surface and Volume Properties
Accessible surface: 645.083	Positive charged surface: 434.637	Negative charged surface: 210.446	Volume: 379.375
Hydrophobic surface: 466.875	Hydrophilic surface: 178.208

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.