MMsINC Database Search


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MMsINC code: MMs01570541

Type: Neutral
Formula: C₂₂H₁₇NO₂

SMILES:

o1c2c(nc1\C=C\c1ccc(OC)cc1)cc(cc2)-c1ccccc1

InChI:

InChI=1/C22H17NO2/c1-24-19-11-7-16(8-12-19)9-14-22-23-20-15-18(10-13-21(20)25-22)17-5-3-2-4-6-17/h2-15H,1H3/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4928 kcal/mol

Physical Properties
Molecular Weight: 327.383 g/mol	logS: -6.57075	SlogP: 5.6738	Reactive groups: 0

Topological Properties
Globularity: 0.00116085	Sterimol/B1: 2.37446	Sterimol/B2: 2.37593	Sterimol/B3: 3.13382
Sterimol/B4: 6.1276	Sterimol/L: 21.8313

Surface and Volume Properties
Accessible surface: 612.815	Positive charged surface: 339.996	Negative charged surface: 260.91	Volume: 327.625
Hydrophobic surface: 556.829	Hydrophilic surface: 55.986

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.