MMsINC Database Search


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MMsINC code: MMs02376833

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9056 kcal/mol

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

Topological Properties
Globularity: 0.130752	Sterimol/B1: 2.52109	Sterimol/B2: 3.53713	Sterimol/B3: 4.61006
Sterimol/B4: 9.43968	Sterimol/L: 16.5968

Surface and Volume Properties
Accessible surface: 591.289	Positive charged surface: 317.382	Negative charged surface: 273.906	Volume: 339.75
Hydrophobic surface: 511.426	Hydrophilic surface: 79.863

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.