MMsINC Database Search


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MMsINC code: MMs01263270

Type: Neutral
Formula: C₂₃H₁₈N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)\C(=C/c2c3c(ccc2)cccc3)\C#N)cc1)CC

InChI:

InChI=1/C23H18N2O3/c1-2-28-23(27)17-10-12-20(13-11-17)25-22(26)19(15-24)14-18-8-5-7-16-6-3-4-9-21(16)18/h3-14H,2H2,1H3,(H,25,26)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.515 kcal/mol

Physical Properties
Molecular Weight: 370.408 g/mol	logS: -6.83447	SlogP: 4.56218	Reactive groups: 0

Topological Properties
Globularity: 0.0306697	Sterimol/B1: 2.50591	Sterimol/B2: 3.08832	Sterimol/B3: 4.56366
Sterimol/B4: 7.25734	Sterimol/L: 20.9814

Surface and Volume Properties
Accessible surface: 678.037	Positive charged surface: 366.317	Negative charged surface: 299.242	Volume: 360.25
Hydrophobic surface: 521.84	Hydrophilic surface: 156.197

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.