MMsINC Database Search


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MMsINC code: MMs00285214

Type: Neutral
Formula: C₂₅H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1cc(\N=C\c3c4c(ccc3O)cccc4)ccc1O)cc(cc2)C

InChI:

InChI=1/C25H18N2O3/c1-15-6-11-24-21(12-15)27-25(30-24)19-13-17(8-10-22(19)28)26-14-20-18-5-3-2-4-16(18)7-9-23(20)29/h2-14,28-29H,1H3/b26-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.899 kcal/mol

Physical Properties
Molecular Weight: 394.43 g/mol	logS: -8.25319	SlogP: 6.11822	Reactive groups: 0

Topological Properties
Globularity: 0.03138	Sterimol/B1: 2.97462	Sterimol/B2: 4.21996	Sterimol/B3: 4.42225
Sterimol/B4: 6.02652	Sterimol/L: 20.8903

Surface and Volume Properties
Accessible surface: 683.815	Positive charged surface: 393.999	Negative charged surface: 279.044	Volume: 376.25
Hydrophobic surface: 560.099	Hydrophilic surface: 123.716

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.