MMsINC Database Search


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MMsINC code: MMs00858463

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)-c1nn(cc1C(OCC(C)C)=O)-c1ccccc1

InChI:

InChI=1/C21H22N2O3/c1-15(2)14-26-21(24)19-13-23(17-7-5-4-6-8-17)22-20(19)16-9-11-18(25-3)12-10-16/h4-13,15H,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5034 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.09683	SlogP: 4.3607	Reactive groups: 0

Topological Properties
Globularity: 0.0383081	Sterimol/B1: 2.36244	Sterimol/B2: 3.33523	Sterimol/B3: 3.91288
Sterimol/B4: 11.1129	Sterimol/L: 17.3765

Surface and Volume Properties
Accessible surface: 655.734	Positive charged surface: 412.777	Negative charged surface: 242.958	Volume: 351.125
Hydrophobic surface: 553.195	Hydrophilic surface: 102.539

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.