MMsINC Database Search


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MMsINC code: MMs00526680

Type: Neutral
Formula: C₂₆H₂₂N₂O₂

SMILES:

O(CCn1cc(c2c1cccc2)\C=C\1/c2c(N(C)C/1=O)cccc2)c1ccccc1

InChI:

InChI=1/C26H22N2O2/c1-27-24-13-7-6-12-22(24)23(26(27)29)17-19-18-28(25-14-8-5-11-21(19)25)15-16-30-20-9-3-2-4-10-20/h2-14,17-18H,15-16H2,1H3/b23-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.149 kcal/mol

Physical Properties
Molecular Weight: 394.474 g/mol	logS: -5.91532	SlogP: 5.5037	Reactive groups: 0

Topological Properties
Globularity: 0.0598619	Sterimol/B1: 2.03231	Sterimol/B2: 3.71256	Sterimol/B3: 4.43678
Sterimol/B4: 10.7277	Sterimol/L: 18.5709

Surface and Volume Properties
Accessible surface: 689.633	Positive charged surface: 416.416	Negative charged surface: 267.78	Volume: 394.25
Hydrophobic surface: 657.057	Hydrophilic surface: 32.576

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.