MMsINC Database Search


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MMsINC code: MMs00064767

Type: Neutral
Formula: C₂₁H₁₆N₂O₃

SMILES:

o1c2c(nc1-c1cc(OC)ccc1)cc(\N=C\c1ccccc1O)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1943 kcal/mol

Physical Properties
Molecular Weight: 344.37 g/mol	logS: -6.31372	SlogP: 4.9596	Reactive groups: 0

Topological Properties
Globularity: 0.0112485	Sterimol/B1: 2.91709	Sterimol/B2: 2.97487	Sterimol/B3: 3.70935
Sterimol/B4: 5.35792	Sterimol/L: 21.4826

Surface and Volume Properties
Accessible surface: 626.25	Positive charged surface: 391.262	Negative charged surface: 234.988	Volume: 328.75
Hydrophobic surface: 525.322	Hydrophilic surface: 100.928

Pharmacophoric Properties
Hydrogen bond donors: 1	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.