MMsINC Database Search


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MMsINC code: MMs01716696

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=C(/C(=O)c1[nH]c(C)c(C(=O)C)c1C)\C#N

InChI:

InChI=1/C25H22N2O3/c1-16-23(18(3)28)17(2)27-24(16)25(29)21(14-26)13-19-9-11-22(12-10-19)30-15-20-7-5-4-6-8-20/h4-13,27H,15H2,1-3H3/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.083 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -5.55102	SlogP: 5.46942	Reactive groups: 1

Topological Properties
Globularity: 0.0224699	Sterimol/B1: 2.89293	Sterimol/B2: 2.92195	Sterimol/B3: 3.7915
Sterimol/B4: 7.01191	Sterimol/L: 22.7075

Surface and Volume Properties
Accessible surface: 703.454	Positive charged surface: 380.733	Negative charged surface: 322.721	Volume: 395.625
Hydrophobic surface: 573.382	Hydrophilic surface: 130.072

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.