MMsINC Database Search


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MMsINC code: MMs00689936

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)Cc3ccccc3)c(OC)cc1)cccc2

InChI:

InChI=1/C22H18N2O3/c1-26-19-12-11-16(22-24-17-9-5-6-10-20(17)27-22)14-18(19)23-21(25)13-15-7-3-2-4-8-15/h2-12,14H,13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.75 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -6.78239	SlogP: 4.68457	Reactive groups: 0

Topological Properties
Globularity: 0.0503418	Sterimol/B1: 2.16536	Sterimol/B2: 3.72645	Sterimol/B3: 3.85427
Sterimol/B4: 11.7981	Sterimol/L: 15.9049

Surface and Volume Properties
Accessible surface: 649.054	Positive charged surface: 415.975	Negative charged surface: 233.078	Volume: 344.75
Hydrophobic surface: 571.023	Hydrophilic surface: 78.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.