MMsINC Database Search


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MMsINC code: MMs01990320

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

OC(=O)c1cc(N2CCN(CC2)C(=O)c2ccccc2)ccc1

InChI:

InChI=1/C18H18N2O3/c21-17(14-5-2-1-3-6-14)20-11-9-19(10-12-20)16-8-4-7-15(13-16)18(22)23/h1-8,13H,9-12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.104 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.26501	SlogP: 2.3472	Reactive groups: 0

Topological Properties
Globularity: 0.0668362	Sterimol/B1: 3.06974	Sterimol/B2: 3.21218	Sterimol/B3: 4.28217
Sterimol/B4: 6.43812	Sterimol/L: 15.8287

Surface and Volume Properties
Accessible surface: 550.307	Positive charged surface: 337.035	Negative charged surface: 213.271	Volume: 295.25
Hydrophobic surface: 406.583	Hydrophilic surface: 143.724

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

MMs01990321
IFLAB-ZINC02457208