MMsINC Database Search


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MMsINC code: MMs02347011

Type: Neutral
Formula: C₂₂H₁₆N₂O₃

SMILES:

OC(=O)c1cc(nc2c1cc1c(c2)cccc1)-c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C22H16N2O3/c1-13(25)23-17-8-6-14(7-9-17)20-12-19(22(26)27)18-10-15-4-2-3-5-16(15)11-21(18)24-20/h2-12H,1H3,(H,23,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.387 kcal/mol

Physical Properties
Molecular Weight: 356.381 g/mol	logS: -6.42533	SlogP: 4.7116	Reactive groups: 0

Topological Properties
Globularity: 0.00399414	Sterimol/B1: 2.53637	Sterimol/B2: 2.54105	Sterimol/B3: 4.48265
Sterimol/B4: 7.00225	Sterimol/L: 19.6565

Surface and Volume Properties
Accessible surface: 608.587	Positive charged surface: 323.902	Negative charged surface: 261.658	Volume: 334.375
Hydrophobic surface: 447.928	Hydrophilic surface: 160.659

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02347012
NCID-ZINC01722559