MMsINC Database Search


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MMsINC code: MMs01778826

Type: Neutral
Formula: C₂₃H₁₈N₂O₂

SMILES:

O(c1ccccc1CC=C)c1nc(nc2c1cccc2)-c1ccccc1O

InChI:

InChI=1/C23H18N2O2/c1-2-9-16-10-3-8-15-21(16)27-23-17-11-4-6-13-19(17)24-22(25-23)18-12-5-7-14-20(18)26/h2-8,10-15,26H,1,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.081 kcal/mol

Physical Properties
Molecular Weight: 354.409 g/mol	logS: -7.71026	SlogP: 5.52317	Reactive groups: 0

Topological Properties
Globularity: 0.186408	Sterimol/B1: 2.42321	Sterimol/B2: 4.06781	Sterimol/B3: 6.95322
Sterimol/B4: 8.66107	Sterimol/L: 14.9968

Surface and Volume Properties
Accessible surface: 623.035	Positive charged surface: 350.652	Negative charged surface: 265.829	Volume: 348
Hydrophobic surface: 516.025	Hydrophilic surface: 107.01

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.