MMsINC Database Search


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MMsINC code: MMs01863644

Type: Neutral
Formula: C₂₁H₁₄N₂O₃

SMILES:

O1C=C(\C=C(/C(=O)N2CCc3c2cccc3)\C#N)C(=O)c2c1cccc2

InChI:

InChI=1/C21H14N2O3/c22-12-15(21(25)23-10-9-14-5-1-3-7-18(14)23)11-16-13-26-19-8-4-2-6-17(19)20(16)24/h1-8,11,13H,9-10H2/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.866 kcal/mol

Physical Properties
Molecular Weight: 342.354 g/mol	logS: -5.45847	SlogP: 3.18485	Reactive groups: 1

Topological Properties
Globularity: 0.0162211	Sterimol/B1: 2.92231	Sterimol/B2: 3.0099	Sterimol/B3: 3.51627
Sterimol/B4: 5.00153	Sterimol/L: 18.83

Surface and Volume Properties
Accessible surface: 562.128	Positive charged surface: 298.145	Negative charged surface: 263.984	Volume: 317.375
Hydrophobic surface: 457.692	Hydrophilic surface: 104.436

Pharmacophoric Properties
Hydrogen bond donors: 0	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.