MMsINC Database Search


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MMsINC code: MMs01456908

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O(C(=O)c1cn(nc1-c1ccccc1)-c1ccccc1)CC(=O)C(C)(C)C

InChI:

InChI=1/C22H22N2O3/c1-22(2,3)19(25)15-27-21(26)18-14-24(17-12-8-5-9-13-17)23-20(18)16-10-6-4-7-11-16/h4-14H,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8485 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -5.25972	SlogP: 4.3113	Reactive groups: 1

Topological Properties
Globularity: 0.0350503	Sterimol/B1: 3.61865	Sterimol/B2: 3.62928	Sterimol/B3: 4.49743
Sterimol/B4: 10.3318	Sterimol/L: 16.9613

Surface and Volume Properties
Accessible surface: 658.395	Positive charged surface: 367.63	Negative charged surface: 290.765	Volume: 359.625
Hydrophobic surface: 523.775	Hydrophilic surface: 134.62

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.