MMsINC Database Search


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MMsINC code: MMs00053736

Type: Neutral
Formula: C₂₁H₁₅NO

SMILES:

O=C(c1ccc(cc1)C(C#N)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H15NO/c22-15-20(16-7-3-1-4-8-16)17-11-13-19(14-12-17)21(23)18-9-5-2-6-10-18/h1-14,20H/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.085 kcal/mol

Physical Properties
Molecular Weight: 297.357 g/mol	logS: -5.51255	SlogP: 4.57308	Reactive groups: 0

Topological Properties
Globularity: 0.106909	Sterimol/B1: 2.19988	Sterimol/B2: 3.10545	Sterimol/B3: 6.32361
Sterimol/B4: 7.02358	Sterimol/L: 15.7894

Surface and Volume Properties
Accessible surface: 553.314	Positive charged surface: 271.286	Negative charged surface: 282.028	Volume: 299.75
Hydrophobic surface: 453.328	Hydrophilic surface: 99.986

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.