MMsINC Database Search


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MMsINC code: MMs02749118

Type: Neutral
Formula: C₂₃H₁₈N₂O₂

SMILES:

O(C(=O)c1ccccc1)c1ccccc1-c1cnn(c1C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.655 kcal/mol

Physical Properties
Molecular Weight: 354.409 g/mol	logS: -6.39262	SlogP: 5.06692	Reactive groups: 0

Topological Properties
Globularity: 0.182557	Sterimol/B1: 2.34288	Sterimol/B2: 4.30123	Sterimol/B3: 5.96937
Sterimol/B4: 9.04747	Sterimol/L: 15.0554

Surface and Volume Properties
Accessible surface: 612.364	Positive charged surface: 337.268	Negative charged surface: 275.096	Volume: 352.125
Hydrophobic surface: 575.914	Hydrophilic surface: 36.45

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.