MMsINC Database Search


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MMsINC code: MMs01513521

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)\C=C(\C(=O)NCc1ccccc1)/C#N

InChI:

InChI=1/C25H22N2O3/c1-29-24-15-21(12-13-23(24)30-18-20-10-6-3-7-11-20)14-22(16-26)25(28)27-17-19-8-4-2-5-9-19/h2-15H,17-18H2,1H3,(H,27,28)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.417 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -6.06035	SlogP: 5.03038	Reactive groups: 0

Topological Properties
Globularity: 0.036392	Sterimol/B1: 2.08693	Sterimol/B2: 3.25528	Sterimol/B3: 4.35992
Sterimol/B4: 8.72002	Sterimol/L: 21.8621

Surface and Volume Properties
Accessible surface: 736.586	Positive charged surface: 439.581	Negative charged surface: 297.005	Volume: 396.75
Hydrophobic surface: 619.45	Hydrophilic surface: 117.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.