MMsINC Database Search


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MMsINC code: MMs00368343

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccccc3OC)cc(C)c1O)cccc2

InChI:

InChI=1/C22H18N2O4/c1-13-11-14(23-21(26)15-7-3-5-9-18(15)27-2)12-16(20(13)25)22-24-17-8-4-6-10-19(17)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)=120.661 kcal/mol

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

Topological Properties
Globularity: 0.0257974	Sterimol/B1: 2.02254	Sterimol/B2: 2.74282	Sterimol/B3: 3.65336
Sterimol/B4: 10.9108	Sterimol/L: 17.9873

Surface and Volume Properties
Accessible surface: 652.076	Positive charged surface: 415.162	Negative charged surface: 236.913	Volume: 350.5
Hydrophobic surface: 549.503	Hydrophilic surface: 102.573

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.