MMsINC Database Search


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MMsINC code: MMs00883805

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O(CCCCn1c2c(nc1)cccc2)c1ccccc1C

InChI:

InChI=1/C18H20N2O/c1-15-8-2-5-11-18(15)21-13-7-6-12-20-14-19-16-9-3-4-10-17(16)20/h2-5,8-11,14H,6-7,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6195 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -4.10732	SlogP: 4.47032	Reactive groups: 0

Topological Properties
Globularity: 0.0663819	Sterimol/B1: 2.45415	Sterimol/B2: 2.96471	Sterimol/B3: 5.09644
Sterimol/B4: 6.12539	Sterimol/L: 17.3168

Surface and Volume Properties
Accessible surface: 570.335	Positive charged surface: 371.395	Negative charged surface: 198.939	Volume: 293.25
Hydrophobic surface: 540.454	Hydrophilic surface: 29.881

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.