MMsINC Database Search


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MMsINC code: MMs03654441

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

o1c(ccc1\C=C\C(=O)NC(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C21H19NO2/c1-16-12-13-19(24-16)14-15-20(23)22-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21H,1H3,(H,22,23)/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7394 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -5.63759	SlogP: 4.60252	Reactive groups: 0

Topological Properties
Globularity: 0.107443	Sterimol/B1: 3.31873	Sterimol/B2: 4.32311	Sterimol/B3: 5.00783
Sterimol/B4: 7.12033	Sterimol/L: 15.9453

Surface and Volume Properties
Accessible surface: 618.19	Positive charged surface: 333.316	Negative charged surface: 284.873	Volume: 325.375
Hydrophobic surface: 578.507	Hydrophilic surface: 39.683

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.