MMsINC Database Search


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MMsINC code: MMs02194242

Type: Neutral
Formula: C₂₃H₂₀N₂O₄

SMILES:

o1c2c(nc1-c1cc(\N=C\c3cccc(OC)c3O)c(OC)cc1)cc(cc2)C

InChI:

InChI=1/C23H20N2O4/c1-14-7-9-20-18(11-14)25-23(29-20)15-8-10-19(27-2)17(12-15)24-13-16-5-4-6-21(28-3)22(16)26/h4-13,26H,1-3H3/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.041 kcal/mol

Physical Properties
Molecular Weight: 388.423 g/mol	logS: -6.83802	SlogP: 5.27662	Reactive groups: 0

Topological Properties
Globularity: 0.0293868	Sterimol/B1: 3.2939	Sterimol/B2: 3.55862	Sterimol/B3: 3.97689
Sterimol/B4: 8.42386	Sterimol/L: 20.4163

Surface and Volume Properties
Accessible surface: 694.382	Positive charged surface: 483.731	Negative charged surface: 210.651	Volume: 371.75
Hydrophobic surface: 595.428	Hydrophilic surface: 98.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.