MMsINC Database Search


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MMsINC code: MMs01730533

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

o1c(ccc1COc1ccc(cc1)CCC)C(=O)NN

InChI:

InChI=1/C15H18N2O3/c1-2-3-11-4-6-12(7-5-11)19-10-13-8-9-14(20-13)15(18)17-16/h4-9H,2-3,10,16H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6334 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -4.84406	SlogP: 2.68097	Reactive groups: 0

Topological Properties
Globularity: 0.0407176	Sterimol/B1: 3.05361	Sterimol/B2: 3.58026	Sterimol/B3: 4.29551
Sterimol/B4: 5.8278	Sterimol/L: 18.0375

Surface and Volume Properties
Accessible surface: 556.593	Positive charged surface: 351.844	Negative charged surface: 204.749	Volume: 269.625
Hydrophobic surface: 375.111	Hydrophilic surface: 181.482

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.