MMsINC Database Search


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MMsINC code: MMs01557702

Type: Neutral
Formula: C₂₃H₁₈N₂O₃

SMILES:

O(C(=O)c1ccccc1Cc1ccccc1)CC(=O)Nc1cc(ccc1)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.858 kcal/mol

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

Topological Properties
Globularity: 0.0272155	Sterimol/B1: 3.23556	Sterimol/B2: 3.54724	Sterimol/B3: 3.6077
Sterimol/B4: 6.63741	Sterimol/L: 20.7653

Surface and Volume Properties
Accessible surface: 668.393	Positive charged surface: 376.725	Negative charged surface: 291.668	Volume: 358
Hydrophobic surface: 517.03	Hydrophilic surface: 151.363

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.