MMsINC Database Search


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MMsINC code: MMs00426997

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

o1c2c(nc1-c1cc(NC(=O)COc3ccccc3)c(OC)cc1)cccc2

InChI:

InChI=1/C22H18N2O4/c1-26-19-12-11-15(22-24-17-9-5-6-10-20(17)28-22)13-18(19)23-21(25)14-27-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.69 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -6.79774	SlogP: 4.5209	Reactive groups: 0

Topological Properties
Globularity: 0.0124221	Sterimol/B1: 2.21025	Sterimol/B2: 2.56186	Sterimol/B3: 3.04165
Sterimol/B4: 11.8787	Sterimol/L: 19.4356

Surface and Volume Properties
Accessible surface: 670.143	Positive charged surface: 413.511	Negative charged surface: 256.632	Volume: 352
Hydrophobic surface: 572.225	Hydrophilic surface: 97.918

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.