MMsINC Database Search


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MMsINC code: MMs00165923

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1cccc(\N=C\c3ccc(O)cc3O)c1C)cc(cc2)C

InChI:

InChI=1/C22H18N2O3/c1-13-6-9-21-19(10-13)24-22(27-21)17-4-3-5-18(14(17)2)23-12-15-7-8-16(25)11-20(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)=96.5184 kcal/mol

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

Topological Properties
Globularity: 0.0367202	Sterimol/B1: 2.41555	Sterimol/B2: 3.35581	Sterimol/B3: 4.52169
Sterimol/B4: 6.60935	Sterimol/L: 20.2248

Surface and Volume Properties
Accessible surface: 638.613	Positive charged surface: 389.958	Negative charged surface: 248.654	Volume: 346.125
Hydrophobic surface: 510.24	Hydrophilic surface: 128.373

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.