MMsINC Database Search


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MMsINC code: MMs01574057

Type: Neutral
Formula: C₂₃H₁₈N₂O₄

SMILES:

O(c1ccc(NC(=O)C(OC(=O)c2cc(ccc2)C#N)C)cc1)c1ccccc1

InChI:

InChI=1/C23H18N2O4/c1-16(28-23(27)18-7-5-6-17(14-18)15-24)22(26)25-19-10-12-21(13-11-19)29-20-8-3-2-4-9-20/h2-14,16H,1H3,(H,25,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.969 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -6.22389	SlogP: 4.53458	Reactive groups: 0

Topological Properties
Globularity: 0.0324038	Sterimol/B1: 2.20483	Sterimol/B2: 2.74517	Sterimol/B3: 5.08163
Sterimol/B4: 7.56715	Sterimol/L: 21.9842

Surface and Volume Properties
Accessible surface: 690.975	Positive charged surface: 371.478	Negative charged surface: 319.497	Volume: 367.625
Hydrophobic surface: 523.713	Hydrophilic surface: 167.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.