MMsINC Database Search


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MMsINC code: MMs00060088

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C(N1CCCc2c1cccc2)c1ccc(NC(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.812 kcal/mol

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

Topological Properties
Globularity: 0.0404976	Sterimol/B1: 2.86897	Sterimol/B2: 3.91942	Sterimol/B3: 3.98954
Sterimol/B4: 4.95431	Sterimol/L: 17.0896

Surface and Volume Properties
Accessible surface: 526.35	Positive charged surface: 323.984	Negative charged surface: 202.366	Volume: 287.5
Hydrophobic surface: 451.554	Hydrophilic surface: 74.796

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.