MMsINC Database Search


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MMsINC code: MMs01312346

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(C(=O)C(c1ccccc1)c1ccccc1)CC(=O)N(CCC#N)c1ccccc1

InChI:

InChI=1/C25H22N2O3/c26-17-10-18-27(22-15-8-3-9-16-22)23(28)19-30-25(29)24(20-11-4-1-5-12-20)21-13-6-2-7-14-21/h1-9,11-16,24H,10,18-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.535 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -5.62027	SlogP: 4.30858	Reactive groups: 0

Topological Properties
Globularity: 0.12007	Sterimol/B1: 2.54463	Sterimol/B2: 3.40777	Sterimol/B3: 5.79915
Sterimol/B4: 9.87116	Sterimol/L: 17.8229

Surface and Volume Properties
Accessible surface: 715.625	Positive charged surface: 394.179	Negative charged surface: 321.446	Volume: 396.625
Hydrophobic surface: 579.31	Hydrophilic surface: 136.315

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.