MMsINC Database Search


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MMsINC code: MMs03320737

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1cccc1-c1n(nc(C)c1-c1ccccc1C(O)=O)-c1ccc(cc1)C

InChI:

InChI=1/C22H18N2O3/c1-14-9-11-16(12-10-14)24-21(19-8-5-13-27-19)20(15(2)23-24)17-6-3-4-7-18(17)22(25)26/h3-13H,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.729 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -6.68451	SlogP: 5.11434	Reactive groups: 0

Topological Properties
Globularity: 0.130917	Sterimol/B1: 4.0373	Sterimol/B2: 5.29377	Sterimol/B3: 5.70164
Sterimol/B4: 5.93557	Sterimol/L: 16.1386

Surface and Volume Properties
Accessible surface: 604.89	Positive charged surface: 344.645	Negative charged surface: 260.246	Volume: 343.5
Hydrophobic surface: 518.815	Hydrophilic surface: 86.075

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03320738
PUBCHEM-ZINC05601352