MMsINC Database Search


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MMsINC code: MMs01749252

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C(N1CCCc2cc(NC(=O)C)ccc12)c1ccccc1

InChI:

InChI=1/C18H18N2O2/c1-13(21)19-16-9-10-17-15(12-16)8-5-11-20(17)18(22)14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.945 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.84397	SlogP: 3.23797	Reactive groups: 0

Topological Properties
Globularity: 0.0303739	Sterimol/B1: 2.89046	Sterimol/B2: 3.05132	Sterimol/B3: 3.93274
Sterimol/B4: 5.05839	Sterimol/L: 17.4

Surface and Volume Properties
Accessible surface: 526.893	Positive charged surface: 326.246	Negative charged surface: 200.647	Volume: 287.75
Hydrophobic surface: 450.64	Hydrophilic surface: 76.253

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.