MMsINC Database Search


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MMsINC code: MMs00424399

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccccc3C)cc(C)c1O)cccc2

InChI:

InChI=1/C22H18N2O3/c1-13-7-3-4-8-16(13)21(26)23-15-11-14(2)20(25)17(12-15)22-24-18-9-5-6-10-19(18)27-22/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)=112.462 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -6.94298	SlogP: 5.06954	Reactive groups: 0

Topological Properties
Globularity: 0.0171443	Sterimol/B1: 2.54965	Sterimol/B2: 3.03847	Sterimol/B3: 3.564
Sterimol/B4: 9.56164	Sterimol/L: 18.1084

Surface and Volume Properties
Accessible surface: 627.376	Positive charged surface: 375.116	Negative charged surface: 252.26	Volume: 339.75
Hydrophobic surface: 534.159	Hydrophilic surface: 93.217

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.