MMsINC Database Search


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MMsINC code: MMs01173566

Type: Neutral
Formula: C₂₃H₂₄N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1n(c(C)c(c1)/C(=N/OCC=C)/C)-c1ccccc1

InChI:

InChI=1/C23H24N2O2/c1-5-15-27-24-17(2)22-16-23(19-11-13-21(26-4)14-12-19)25(18(22)3)20-9-7-6-8-10-20/h5-14,16H,1,15H2,2-4H3/b24-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.677 kcal/mol

Physical Properties
Molecular Weight: 360.457 g/mol	logS: -5.34097	SlogP: 5.38792	Reactive groups: 0

Topological Properties
Globularity: 0.169086	Sterimol/B1: 3.3295	Sterimol/B2: 4.59236	Sterimol/B3: 4.59335
Sterimol/B4: 9.39844	Sterimol/L: 14.1279

Surface and Volume Properties
Accessible surface: 674.687	Positive charged surface: 438.598	Negative charged surface: 236.089	Volume: 375.375
Hydrophobic surface: 580.394	Hydrophilic surface: 94.293

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: 1

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Ions/Tautomers related molecules: no related molecules available.