MMsINC Database Search


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MMsINC code: MMs02145843

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

O(C)c1ccccc1NC(=O)c1cc(cnc1)C#Cc1ccccc1

InChI:

InChI=1/C21H16N2O2/c1-25-20-10-6-5-9-19(20)23-21(24)18-13-17(14-22-15-18)12-11-16-7-3-2-4-8-16/h2-10,13-15H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6302 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -4.81681	SlogP: 3.74231	Reactive groups: 0

Topological Properties
Globularity: 0.00969802	Sterimol/B1: 2.35054	Sterimol/B2: 3.14852	Sterimol/B3: 3.55265
Sterimol/B4: 6.88874	Sterimol/L: 19.7246

Surface and Volume Properties
Accessible surface: 621.473	Positive charged surface: 391.68	Negative charged surface: 229.793	Volume: 324.875
Hydrophobic surface: 565.315	Hydrophilic surface: 56.158

Pharmacophoric Properties
Hydrogen bond donors: 1	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.