MMsINC Database Search


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MMsINC code: MMs00109009

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

OC(=O)c1ccccc1C(=O)N1CCN(CC1)CC

InChI:

InChI=1/C14H18N2O3/c1-2-15-7-9-16(10-8-15)13(17)11-5-3-4-6-12(11)14(18)19/h3-6H,2,7-10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5212 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -1.76836	SlogP: 1.1625	Reactive groups: 0

Topological Properties
Globularity: 0.166542	Sterimol/B1: 2.49666	Sterimol/B2: 3.35668	Sterimol/B3: 5.24375
Sterimol/B4: 5.81933	Sterimol/L: 13.3759

Surface and Volume Properties
Accessible surface: 479.303	Positive charged surface: 343.388	Negative charged surface: 135.916	Volume: 253.875
Hydrophobic surface: 353.409	Hydrophilic surface: 125.894

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.