MMsINC Database Search


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MMsINC code: MMs03739592

Type: Neutral
Formula: C₂₁H₁₆N₂O₃

SMILES:

o1c2c(nc1-c1ccccc1NC(Oc1ccccc1)=O)cc(cc2)C

InChI:

InChI=1/C21H16N2O3/c1-14-11-12-19-18(13-14)22-20(26-19)16-9-5-6-10-17(16)23-21(24)25-15-7-3-2-4-8-15/h2-13H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1378 kcal/mol

Physical Properties
Molecular Weight: 344.37 g/mol	logS: -7.18571	SlogP: 5.41412	Reactive groups: 0

Topological Properties
Globularity: 0.0410862	Sterimol/B1: 2.97478	Sterimol/B2: 3.70096	Sterimol/B3: 3.94244
Sterimol/B4: 9.06877	Sterimol/L: 17.8068

Surface and Volume Properties
Accessible surface: 620.279	Positive charged surface: 353.316	Negative charged surface: 266.963	Volume: 326.5
Hydrophobic surface: 548.366	Hydrophilic surface: 71.913

Pharmacophoric Properties
Hydrogen bond donors: 1	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.