MMsINC Database Search


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MMsINC code: MMs00491102

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1cc(C)c(cc1)C)cc(\N=C\c1ccccc1O)cc2

InChI:

InChI=1/C22H18N2O2/c1-14-7-8-16(11-15(14)2)22-24-19-12-18(9-10-21(19)26-22)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)=94.2083 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -7.21118	SlogP: 5.56784	Reactive groups: 0

Topological Properties
Globularity: 0.0121901	Sterimol/B1: 2.66704	Sterimol/B2: 3.19641	Sterimol/B3: 3.32214
Sterimol/B4: 5.78533	Sterimol/L: 20.8845

Surface and Volume Properties
Accessible surface: 634.984	Positive charged surface: 372.331	Negative charged surface: 262.653	Volume: 337
Hydrophobic surface: 545.347	Hydrophilic surface: 89.637

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.