MMsINC Database Search


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MMsINC code: MMs01123554

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

o1cc(cc1)C(=O)N1CCCCC1C(=O)NC(CC)C

InChI:

InChI=1/C15H22N2O3/c1-3-11(2)16-14(18)13-6-4-5-8-17(13)15(19)12-7-9-20-10-12/h7,9-11,13H,3-6,8H2,1-2H3,(H,16,18)/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1053 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -2.80658	SlogP: 2.189	Reactive groups: 0

Topological Properties
Globularity: 0.100868	Sterimol/B1: 2.89235	Sterimol/B2: 4.11345	Sterimol/B3: 4.80627
Sterimol/B4: 6.45866	Sterimol/L: 13.1791

Surface and Volume Properties
Accessible surface: 515.446	Positive charged surface: 336.705	Negative charged surface: 178.741	Volume: 276.875
Hydrophobic surface: 426.441	Hydrophilic surface: 89.005

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.