MMsINC Database Search


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MMsINC code: MMs02661545

Type: Neutral
Formula: C₂₁H₁₆N₂O₃

SMILES:

o1c2c(nc1-c1ccc(cc1)C)cc(\N=C\c1ccc(O)cc1O)cc2

InChI:

InChI=1/C21H16N2O3/c1-13-2-4-14(5-3-13)21-23-18-10-16(7-9-20(18)26-21)22-12-15-6-8-17(24)11-19(15)25/h2-12,24-25H,1H3/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9849 kcal/mol

Physical Properties
Molecular Weight: 344.37 g/mol	logS: -6.37531	SlogP: 4.96502	Reactive groups: 0

Topological Properties
Globularity: 0.0118209	Sterimol/B1: 2.72735	Sterimol/B2: 3.23322	Sterimol/B3: 3.2574
Sterimol/B4: 5.51443	Sterimol/L: 21.5386

Surface and Volume Properties
Accessible surface: 627.407	Positive charged surface: 370.173	Negative charged surface: 257.234	Volume: 327
Hydrophobic surface: 485.02	Hydrophilic surface: 142.387

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.