MMsINC Database Search


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MMsINC code: MMs02284461

Type: Neutral
Formula: C₁₅H₂₂N₂O₄

SMILES:

O(Cc1ccccc1)C(=O)NCCNC(OC(C)(C)C)=O

InChI:

InChI=1/C15H22N2O4/c1-15(2,3)21-14(19)17-10-9-16-13(18)20-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4457 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -2.83885	SlogP: 2.7039	Reactive groups: 0

Topological Properties
Globularity: 0.0372904	Sterimol/B1: 2.37208	Sterimol/B2: 2.42297	Sterimol/B3: 4.87711
Sterimol/B4: 5.01874	Sterimol/L: 20.1953

Surface and Volume Properties
Accessible surface: 598.672	Positive charged surface: 400.897	Negative charged surface: 197.775	Volume: 293.125
Hydrophobic surface: 424.531	Hydrophilic surface: 174.141

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.