MMsINC Database Search


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MMsINC code: MMs01110713

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c2cc(ccc2nc1-c1ccc(\N=C\c2cccc(C)c2O)cc1O)C

InChI:

InChI=1/C22H18N2O3/c1-13-6-9-18-20(10-13)27-22(24-18)17-8-7-16(11-19(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)=99.4813 kcal/mol

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

Topological Properties
Globularity: 0.0144011	Sterimol/B1: 3.09715	Sterimol/B2: 3.09741	Sterimol/B3: 3.29266
Sterimol/B4: 5.41114	Sterimol/L: 21.0807

Surface and Volume Properties
Accessible surface: 645.805	Positive charged surface: 395.694	Negative charged surface: 250.111	Volume: 344.25
Hydrophobic surface: 528.942	Hydrophilic surface: 116.863

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.