MMsINC Database Search


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MMsINC code: MMs01321732

Type: Neutral
Formula: C₂₃H₁₈N₂O₃

SMILES:

O(C(=O)c1ccccc1Cc1ccccc1)CC(=O)Nc1ccccc1C#N

InChI:

InChI=1/C23H18N2O3/c24-15-19-11-5-7-13-21(19)25-22(26)16-28-23(27)20-12-6-4-10-18(20)14-17-8-2-1-3-9-17/h1-13H,14,16H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.961 kcal/mol

Physical Properties
Molecular Weight: 370.408 g/mol	logS: -6.23035	SlogP: 3.94455	Reactive groups: 0

Topological Properties
Globularity: 0.0254746	Sterimol/B1: 3.56427	Sterimol/B2: 3.68704	Sterimol/B3: 4.48545
Sterimol/B4: 6.94719	Sterimol/L: 20.6534

Surface and Volume Properties
Accessible surface: 660.532	Positive charged surface: 371.151	Negative charged surface: 289.381	Volume: 357.875
Hydrophobic surface: 525.789	Hydrophilic surface: 134.743

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.