MMsINC Database Search


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MMsINC code: MMs00095288

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

O=C1N(CC=C)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C

InChI:

InChI=1/C22H19NO2/c1-3-12-23-20(24)18-17-13-8-4-6-10-15(13)22(2,19(18)21(23)25)16-11-7-5-9-14(16)17/h3-11,17-19H,1,12H2,2H3/t17-,18-,19+,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2882 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -4.37034	SlogP: 3.2387	Reactive groups: 0

Topological Properties
Globularity: 0.295259	Sterimol/B1: 1.98603	Sterimol/B2: 4.2984	Sterimol/B3: 4.96252
Sterimol/B4: 7.01542	Sterimol/L: 14.0791

Surface and Volume Properties
Accessible surface: 513.502	Positive charged surface: 309.283	Negative charged surface: 204.219	Volume: 320
Hydrophobic surface: 396.885	Hydrophilic surface: 116.617

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.