MMsINC Database Search


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MMsINC code: MMs00492262

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1cc(\N=C\c3cc(ccc3O)C)ccc1)c(ccc2)C

InChI:

InChI=1/C22H18N2O2/c1-14-9-10-19(25)17(11-14)13-23-18-7-4-6-16(12-18)22-24-21-15(2)5-3-8-20(21)26-22/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)=88.0554 kcal/mol

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

Topological Properties
Globularity: 0.026084	Sterimol/B1: 2.47762	Sterimol/B2: 5.06383	Sterimol/B3: 5.13986
Sterimol/B4: 5.43173	Sterimol/L: 19.8208

Surface and Volume Properties
Accessible surface: 633.741	Positive charged surface: 387.021	Negative charged surface: 246.72	Volume: 337.625
Hydrophobic surface: 553.339	Hydrophilic surface: 80.402

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.