MMsINC Database Search


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MMsINC code: MMs00986397

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(c1ccc(NC(=O)COC2=CC(=O)N(c3c2cccc3)CC)cc1)c1ccccc1

InChI:

InChI=1/C25H22N2O4/c1-2-27-22-11-7-6-10-21(22)23(16-25(27)29)30-17-24(28)26-18-12-14-20(15-13-18)31-19-8-4-3-5-9-19/h3-16H,2,17H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.442 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -6.30196	SlogP: 4.8416	Reactive groups: 0

Topological Properties
Globularity: 0.0289176	Sterimol/B1: 2.09143	Sterimol/B2: 4.57923	Sterimol/B3: 5.08892
Sterimol/B4: 6.07818	Sterimol/L: 21.7156

Surface and Volume Properties
Accessible surface: 718.104	Positive charged surface: 424.951	Negative charged surface: 293.152	Volume: 397.75
Hydrophobic surface: 611.741	Hydrophilic surface: 106.363

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.