MMsINC Database Search


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MMsINC code: MMs00363537

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1cc(\N=C\c3cccc(C)c3O)ccc1O)cc(cc2)C

InChI:

InChI=1/C22H18N2O3/c1-13-6-9-20-18(10-13)24-22(27-20)17-11-16(7-8-19(17)25)23-12-15-5-3-4-14(2)21(15)26/h3-12,25-26H,1-2H3/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5562 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -6.53578	SlogP: 5.27344	Reactive groups: 0

Topological Properties
Globularity: 0.0217839	Sterimol/B1: 3.05574	Sterimol/B2: 3.77728	Sterimol/B3: 3.81047
Sterimol/B4: 6.9918	Sterimol/L: 19.6621

Surface and Volume Properties
Accessible surface: 649.31	Positive charged surface: 396.372	Negative charged surface: 252.938	Volume: 345.625
Hydrophobic surface: 531.225	Hydrophilic surface: 118.085

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.