MMsINC Database Search


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MMsINC code: MMs01622720

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(Cc1ccccc1)c1cc(ccc1)\C=C(/C(=O)NCCc1ccccc1)\C#N

InChI:

InChI=1/C25H22N2O2/c26-18-23(25(28)27-15-14-20-8-3-1-4-9-20)16-22-12-7-13-24(17-22)29-19-21-10-5-2-6-11-21/h1-13,16-17H,14-15,19H2,(H,27,28)/b23-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.088 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.07144	SlogP: 4.79785	Reactive groups: 0

Topological Properties
Globularity: 0.0325105	Sterimol/B1: 3.29902	Sterimol/B2: 3.93646	Sterimol/B3: 4.80912
Sterimol/B4: 7.47206	Sterimol/L: 21.0851

Surface and Volume Properties
Accessible surface: 723.692	Positive charged surface: 405.754	Negative charged surface: 317.938	Volume: 389
Hydrophobic surface: 616.457	Hydrophilic surface: 107.235

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.