MMsINC Database Search


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MMsINC code: MMs01916636

Type: Neutral
Formula: C₂₃H₁₈N₂O₂

SMILES:

Oc1ccccc1N1C(=Nc2c(cccc2)C1=O)\C=C\c1ccc(cc1)C

InChI:

InChI=1/C23H18N2O2/c1-16-10-12-17(13-11-16)14-15-22-24-19-7-3-2-6-18(19)23(27)25(22)20-8-4-5-9-21(20)26/h2-15,26H,1H3/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.984 kcal/mol

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

Topological Properties
Globularity: 0.0520248	Sterimol/B1: 3.73089	Sterimol/B2: 4.08286	Sterimol/B3: 4.61398
Sterimol/B4: 7.91142	Sterimol/L: 17.1195

Surface and Volume Properties
Accessible surface: 619.951	Positive charged surface: 336.234	Negative charged surface: 283.717	Volume: 347.625
Hydrophobic surface: 544.976	Hydrophilic surface: 74.975

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.