MMsINC Database Search


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MMsINC code: MMs02739394

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

O(C)c1c(cccc1OC)-c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H20N2O2/c1-26-19-15-9-14-18(22(19)27-2)23-24-20(16-10-5-3-6-11-16)21(25-23)17-12-7-4-8-13-17/h3-15H,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.371 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -7.56588	SlogP: 5.4279	Reactive groups: 0

Topological Properties
Globularity: 0.0386715	Sterimol/B1: 2.88419	Sterimol/B2: 3.65572	Sterimol/B3: 5.61807
Sterimol/B4: 6.19378	Sterimol/L: 16.5834

Surface and Volume Properties
Accessible surface: 621.349	Positive charged surface: 408.58	Negative charged surface: 212.768	Volume: 355.375
Hydrophobic surface: 590.54	Hydrophilic surface: 30.809

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.