MMsINC Database Search


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MMsINC code: MMs03828201

Type: Neutral
Formula: C₂₂H₁₇NO₂

SMILES:

O=C/1c2c(cccc2)C(\C\1=N\OC)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H17NO2/c1-25-23-21-20(24)18-14-8-9-15-19(18)22(21,16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15H,1H3/b23-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.935 kcal/mol

Physical Properties
Molecular Weight: 327.383 g/mol	logS: -5.71748	SlogP: 4.2197	Reactive groups: 0

Topological Properties
Globularity: 0.697777	Sterimol/B1: 2.1569	Sterimol/B2: 3.44139	Sterimol/B3: 7.83041
Sterimol/B4: 8.5767	Sterimol/L: 12.4186

Surface and Volume Properties
Accessible surface: 565.498	Positive charged surface: 336.979	Negative charged surface: 228.519	Volume: 325
Hydrophobic surface: 519.95	Hydrophilic surface: 45.548

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.