MMsINC Database Search


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MMsINC code: MMs02267609

Type: Neutral
Formula: C₂₃H₂₄N₂O₂

SMILES:

O(C(=O)C(C)(c1c2c([nH]c1C)cccc2)c1c2c([nH]c1C)cccc2)CC

InChI:

InChI=1/C23H24N2O2/c1-5-27-22(26)23(4,20-14(2)24-18-12-8-6-10-16(18)20)21-15(3)25-19-13-9-7-11-17(19)21/h6-13,24-25H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.912 kcal/mol

Physical Properties
Molecular Weight: 360.457 g/mol	logS: -5.2061	SlogP: 5.13514	Reactive groups: 0

Topological Properties
Globularity: 0.355526	Sterimol/B1: 2.41673	Sterimol/B2: 2.74486	Sterimol/B3: 6.3582
Sterimol/B4: 9.81701	Sterimol/L: 13.2851

Surface and Volume Properties
Accessible surface: 581.826	Positive charged surface: 348.789	Negative charged surface: 228.68	Volume: 358.75
Hydrophobic surface: 479.526	Hydrophilic surface: 102.3

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.