MMsINC Database Search


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MMsINC code: MMs00713559

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O(CCCn1c2c(nc1C)cccc2)c1ccccc1C

InChI:

InChI=1/C18H20N2O/c1-14-8-3-6-11-18(14)21-13-7-12-20-15(2)19-16-9-4-5-10-17(16)20/h3-6,8-11H,7,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6136 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.89784	SlogP: 4.38864	Reactive groups: 0

Topological Properties
Globularity: 0.100817	Sterimol/B1: 2.13953	Sterimol/B2: 3.98507	Sterimol/B3: 6.21872
Sterimol/B4: 6.48341	Sterimol/L: 16.6326

Surface and Volume Properties
Accessible surface: 564.807	Positive charged surface: 349.187	Negative charged surface: 215.62	Volume: 295
Hydrophobic surface: 538.769	Hydrophilic surface: 26.038

Pharmacophoric Properties
Hydrogen bond donors: 0	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.