MMsINC Database Search


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MMsINC code: MMs02376834

Type: Neutral
Formula: C₂₃H₁₉NO

SMILES:

O=C(CC(C(C#N)c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H19NO/c24-17-22(19-12-6-2-7-13-19)21(18-10-4-1-5-11-18)16-23(25)20-14-8-3-9-15-20/h1-15,21-22H,16H2/t21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3103 kcal/mol

Physical Properties
Molecular Weight: 325.411 g/mol	logS: -5.35694	SlogP: 5.35058	Reactive groups: 0

Topological Properties
Globularity: 0.207047	Sterimol/B1: 2.49817	Sterimol/B2: 3.54145	Sterimol/B3: 4.42879
Sterimol/B4: 10.7849	Sterimol/L: 13.2744

Surface and Volume Properties
Accessible surface: 598.374	Positive charged surface: 308.525	Negative charged surface: 289.849	Volume: 337.875
Hydrophobic surface: 525.982	Hydrophilic surface: 72.392

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.