MMsINC Database Search


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MMsINC code: MMs00617146

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1ccc(NC(=O)CCC)cc1)cc(cc2)C

InChI:

InChI=1/C18H18N2O2/c1-3-4-17(21)19-14-8-6-13(7-9-14)18-20-15-11-12(2)5-10-16(15)22-18/h5-11H,3-4H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.273 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -6.10091	SlogP: 4.54182	Reactive groups: 0

Topological Properties
Globularity: 0.00925403	Sterimol/B1: 2.7451	Sterimol/B2: 2.9405	Sterimol/B3: 2.94545
Sterimol/B4: 5.44063	Sterimol/L: 19.9752

Surface and Volume Properties
Accessible surface: 574.24	Positive charged surface: 369.878	Negative charged surface: 204.362	Volume: 292.75
Hydrophobic surface: 470.256	Hydrophilic surface: 103.984

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.