MMsINC Database Search


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MMsINC code: MMs00424401

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3cc(OC)ccc3)cc(C)c1O)cccc2

InChI:

InChI=1/C22H18N2O4/c1-13-10-15(23-21(26)14-6-5-7-16(11-14)27-2)12-17(20(13)25)22-24-18-8-3-4-9-19(18)28-22/h3-12,25H,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.057 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -6.51944	SlogP: 4.76972	Reactive groups: 0

Topological Properties
Globularity: 0.0140553	Sterimol/B1: 2.03886	Sterimol/B2: 2.11765	Sterimol/B3: 3.37185
Sterimol/B4: 11.1762	Sterimol/L: 18.478

Surface and Volume Properties
Accessible surface: 653.456	Positive charged surface: 408.819	Negative charged surface: 244.637	Volume: 348.125
Hydrophobic surface: 540.28	Hydrophilic surface: 113.176

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.