MMsINC Database Search


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MMsINC code: MMs00780344

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)CCNC(=O)C(=O)NCCCC

InChI:

InChI=1/C15H22N2O3/c1-3-4-10-16-14(18)15(19)17-11-9-12-5-7-13(20-2)8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2173 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -2.85963	SlogP: 1.27017	Reactive groups: 0

Topological Properties
Globularity: 0.0271746	Sterimol/B1: 2.87597	Sterimol/B2: 3.31628	Sterimol/B3: 3.82655
Sterimol/B4: 4.73296	Sterimol/L: 21.4933

Surface and Volume Properties
Accessible surface: 585.089	Positive charged surface: 424.208	Negative charged surface: 160.882	Volume: 286
Hydrophobic surface: 446.729	Hydrophilic surface: 138.36

Pharmacophoric Properties
Hydrogen bond donors: 2	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.