MMsINC Database Search


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MMsINC code: MMs02099589

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

O1c2c(cc(cc2)C)C(=O)c2cc(C(=O)NCc3ccccc3)c(nc12)C

InChI:

InChI=1/C22H18N2O3/c1-13-8-9-19-17(10-13)20(25)18-11-16(14(2)24-22(18)27-19)21(26)23-12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4538 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -5.7611	SlogP: 4.23154	Reactive groups: 0

Topological Properties
Globularity: 0.0331873	Sterimol/B1: 2.73932	Sterimol/B2: 3.43371	Sterimol/B3: 3.97129
Sterimol/B4: 9.3703	Sterimol/L: 17.1843

Surface and Volume Properties
Accessible surface: 625.282	Positive charged surface: 368.795	Negative charged surface: 256.488	Volume: 342.25
Hydrophobic surface: 526.892	Hydrophilic surface: 98.39

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.