MMsINC Database Search


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MMsINC code: MMs00121650

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1cc(C)c(\N=C\c3ccccc3O)cc1)cc(cc2)C

InChI:

InChI=1/C22H18N2O2/c1-14-7-10-21-19(11-14)24-22(26-21)16-8-9-18(15(2)12-16)23-13-17-5-3-4-6-20(17)25/h3-13,25H,1-2H3/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.126 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -6.89773	SlogP: 5.56784	Reactive groups: 0

Topological Properties
Globularity: 0.0171165	Sterimol/B1: 2.53203	Sterimol/B2: 3.18046	Sterimol/B3: 3.19886
Sterimol/B4: 6.42429	Sterimol/L: 21.0806

Surface and Volume Properties
Accessible surface: 629.343	Positive charged surface: 382.878	Negative charged surface: 246.465	Volume: 336.875
Hydrophobic surface: 547.875	Hydrophilic surface: 81.468

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.