MMsINC Database Search


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MMsINC code: MMs02686221

Type: Neutral
Formula: C₂₁H₁₆N₂O₃

SMILES:

o1c2c(nc1-c1ccccc1)cc(NC(=O)COc1ccccc1)cc2

InChI:

InChI=1/C21H16N2O3/c24-20(14-25-17-9-5-2-6-10-17)22-16-11-12-19-18(13-16)23-21(26-19)15-7-3-1-4-8-15/h1-13H,14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8862 kcal/mol

Physical Properties
Molecular Weight: 344.37 g/mol	logS: -6.74736	SlogP: 4.5123	Reactive groups: 0

Topological Properties
Globularity: 0.00770537	Sterimol/B1: 2.55541	Sterimol/B2: 2.85387	Sterimol/B3: 3.22593
Sterimol/B4: 7.25461	Sterimol/L: 21.0691

Surface and Volume Properties
Accessible surface: 628.909	Positive charged surface: 358.078	Negative charged surface: 270.831	Volume: 327.125
Hydrophobic surface: 533.077	Hydrophilic surface: 95.832

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.