MMsINC Database Search


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MMsINC code: MMs00136668

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O1CCN(CC1)c1ccccc1NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C18H20N2O3/c1-22-15-8-6-14(7-9-15)18(21)19-16-4-2-3-5-17(16)20-10-12-23-13-11-20/h2-9H,10-13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.052 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.62414	SlogP: 2.7841	Reactive groups: 0

Topological Properties
Globularity: 0.0688815	Sterimol/B1: 3.16958	Sterimol/B2: 3.80982	Sterimol/B3: 4.25581
Sterimol/B4: 7.27459	Sterimol/L: 15.4556

Surface and Volume Properties
Accessible surface: 562.746	Positive charged surface: 398.76	Negative charged surface: 163.986	Volume: 303.5
Hydrophobic surface: 497.779	Hydrophilic surface: 64.967

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.