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MMsINC code: MMs00784190

Type: Tautomer
Formula: C₂₃H₂₁NO₂

SMILES:

O(CC)c1ccc(N\C(=C/C(=O)c2ccccc2)\c2ccccc2)cc1

InChI:

InChI=1/C23H21NO2/c1-2-26-21-15-13-20(14-16-21)24-22(18-9-5-3-6-10-18)17-23(25)19-11-7-4-8-12-19/h3-17,24H,2H2,1H3/b22-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.238 kcal/mol

Physical Properties
Molecular Weight: 343.426 g/mol	logS: -5.99745	SlogP: 5.4212	Reactive groups: 1

Topological Properties
Globularity: 0.133727	Sterimol/B1: 2.56165	Sterimol/B2: 3.94206	Sterimol/B3: 6.58466
Sterimol/B4: 7.85069	Sterimol/L: 17.7837

Surface and Volume Properties
Accessible surface: 645.551	Positive charged surface: 387.621	Negative charged surface: 257.93	Volume: 351.5
Hydrophobic surface: 585.521	Hydrophilic surface: 60.03

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs00784189
CHEMBRIDGE-ZINC04754471