MMsINC Database Search


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MMsINC code: MMs01724263

Type: Neutral
Formula: C₂₀H₁₅NO₂

SMILES:

O(Cc1ccccc1C#N)c1c2c(ccc1C(=O)C)cccc2

InChI:

InChI=1/C20H15NO2/c1-14(22)18-11-10-15-6-4-5-9-19(15)20(18)23-13-17-8-3-2-7-16(17)12-21/h2-11H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1799 kcal/mol

Physical Properties
Molecular Weight: 301.345 g/mol	logS: -5.74424	SlogP: 4.75948	Reactive groups: 0

Topological Properties
Globularity: 0.118605	Sterimol/B1: 2.2319	Sterimol/B2: 4.03211	Sterimol/B3: 5.66294
Sterimol/B4: 9.81721	Sterimol/L: 14.3409

Surface and Volume Properties
Accessible surface: 542.559	Positive charged surface: 284.166	Negative charged surface: 248.136	Volume: 299.875
Hydrophobic surface: 451.178	Hydrophilic surface: 91.381

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.