MMsINC Database Search


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MMsINC code: MMs01932729

Type: Neutral
Formula: C₂₃H₁₈N₂O₂

SMILES:

Oc1ccccc1N1C(=Nc2c(cccc2)C1=O)\C=C\c1cc(ccc1)C

InChI:

InChI=1/C23H18N2O2/c1-16-7-6-8-17(15-16)13-14-22-24-19-10-3-2-9-18(19)23(27)25(22)20-11-4-5-12-21(20)26/h2-15,26H,1H3/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.86 kcal/mol

Physical Properties
Molecular Weight: 354.409 g/mol	logS: -6.29501	SlogP: 5.10442	Reactive groups: 0

Topological Properties
Globularity: 0.0562066	Sterimol/B1: 3.76435	Sterimol/B2: 3.78152	Sterimol/B3: 4.05002
Sterimol/B4: 9.58247	Sterimol/L: 16.344

Surface and Volume Properties
Accessible surface: 618.477	Positive charged surface: 336.998	Negative charged surface: 281.479	Volume: 348.5
Hydrophobic surface: 544.328	Hydrophilic surface: 74.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.