MMsINC Database Search


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MMsINC code: MMs00096848

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O1CCN(CC1)C(=O)c1cc(NC(=O)c2ccccc2)ccc1

InChI:

InChI=1/C18H18N2O3/c21-17(14-5-2-1-3-6-14)19-16-8-4-7-15(13-16)18(22)20-9-11-23-12-10-20/h1-8,13H,9-12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.28 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.68649	SlogP: 2.4113	Reactive groups: 0

Topological Properties
Globularity: 0.041506	Sterimol/B1: 3.48141	Sterimol/B2: 3.64347	Sterimol/B3: 3.75748
Sterimol/B4: 6.50068	Sterimol/L: 16.8758

Surface and Volume Properties
Accessible surface: 554.328	Positive charged surface: 352.952	Negative charged surface: 201.376	Volume: 297.75
Hydrophobic surface: 472.001	Hydrophilic surface: 82.327

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.