MMsINC Database Search


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MMsINC code: MMs00530493

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

OCCCc1nc2c(n1CCc1ccccc1)cccc2

InChI:

InChI=1/C18H20N2O/c21-14-6-11-18-19-16-9-4-5-10-17(16)20(18)13-12-15-7-2-1-3-8-15/h1-5,7-10,21H,6,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1053 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.39404	SlogP: 3.47024	Reactive groups: 0

Topological Properties
Globularity: 0.055796	Sterimol/B1: 2.92089	Sterimol/B2: 3.23887	Sterimol/B3: 3.41138
Sterimol/B4: 8.81034	Sterimol/L: 14.6841

Surface and Volume Properties
Accessible surface: 537.202	Positive charged surface: 330.099	Negative charged surface: 207.103	Volume: 290.25
Hydrophobic surface: 461.144	Hydrophilic surface: 76.058

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.