MMsINC Database Search


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MMsINC code: MMs00322182

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

o1nc(-c2ccccc2)c(C(=O)NCCCOC)c1C

InChI:

InChI=1/C15H18N2O3/c1-11-13(15(18)16-9-6-10-19-2)14(17-20-11)12-7-4-3-5-8-12/h3-5,7-8H,6,9-10H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9758 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -3.23034	SlogP: 2.41632	Reactive groups: 0

Topological Properties
Globularity: 0.0395337	Sterimol/B1: 2.31079	Sterimol/B2: 2.72888	Sterimol/B3: 3.74451
Sterimol/B4: 10.1592	Sterimol/L: 15.4139

Surface and Volume Properties
Accessible surface: 541.88	Positive charged surface: 347.103	Negative charged surface: 194.776	Volume: 271.5
Hydrophobic surface: 466.787	Hydrophilic surface: 75.093

Pharmacophoric Properties
Hydrogen bond donors: 1	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.