MMsINC Database Search


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MMsINC code: MMs01559039

Type: Neutral
Formula: C₂₃H₁₈N₂O₂

SMILES:

O(C)c1ccc(cc1)C(=O)\C(=C\c1ccccc1)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H18N2O2/c1-27-18-13-11-17(12-14-18)22(26)19(15-16-7-3-2-4-8-16)23-24-20-9-5-6-10-21(20)25-23/h2-15H,1H3,(H,24,25)/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.189 kcal/mol

Physical Properties
Molecular Weight: 354.409 g/mol	logS: -6.0429	SlogP: 4.995	Reactive groups: 1

Topological Properties
Globularity: 0.109648	Sterimol/B1: 2.30216	Sterimol/B2: 2.5645	Sterimol/B3: 5.52939
Sterimol/B4: 11.1978	Sterimol/L: 15.91

Surface and Volume Properties
Accessible surface: 623.036	Positive charged surface: 364.648	Negative charged surface: 258.388	Volume: 348.25
Hydrophobic surface: 557.608	Hydrophilic surface: 65.428

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.