MMsINC Database Search


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MMsINC code: MMs01935444

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(C)c1cc2[nH]c(cc2cc1)C(=O)N1CCc2c1cccc2

InChI:

InChI=1/C18H16N2O2/c1-22-14-7-6-13-10-16(19-15(13)11-14)18(21)20-9-8-12-4-2-3-5-17(12)20/h2-7,10-11,19H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2653 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -3.92595	SlogP: 3.37937	Reactive groups: 0

Topological Properties
Globularity: 0.00713419	Sterimol/B1: 2.39809	Sterimol/B2: 2.55479	Sterimol/B3: 3.29135
Sterimol/B4: 5.31043	Sterimol/L: 17.9374

Surface and Volume Properties
Accessible surface: 533.373	Positive charged surface: 329.14	Negative charged surface: 197.981	Volume: 280.375
Hydrophobic surface: 482.163	Hydrophilic surface: 51.21

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.