MMsINC Database Search


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MMsINC code: MMs02535508

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

OC(=O)c1ccccc1-c1ccccc1C(=O)N1CCN(CC1)C

InChI:

InChI=1/C19H20N2O3/c1-20-10-12-21(13-11-20)18(22)16-8-4-2-6-14(16)15-7-3-5-9-17(15)19(23)24/h2-9H,10-13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.159 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.86753	SlogP: 2.4394	Reactive groups: 0

Topological Properties
Globularity: 0.32001	Sterimol/B1: 3.94673	Sterimol/B2: 5.38155	Sterimol/B3: 5.71435
Sterimol/B4: 6.33559	Sterimol/L: 12.0347

Surface and Volume Properties
Accessible surface: 536.931	Positive charged surface: 385.326	Negative charged surface: 151.036	Volume: 314.125
Hydrophobic surface: 451.429	Hydrophilic surface: 85.502

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.