MMsINC Database Search


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MMsINC code: MMs00276431

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O(CCCCn1c2c(nc1)cccc2)c1ccccc1

InChI:

InChI=1/C17H18N2O/c1-2-8-15(9-3-1)20-13-7-6-12-19-14-18-16-10-4-5-11-17(16)19/h1-5,8-11,14H,6-7,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.655 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.94685	SlogP: 4.1619	Reactive groups: 0

Topological Properties
Globularity: 0.0586974	Sterimol/B1: 2.88928	Sterimol/B2: 3.03788	Sterimol/B3: 3.86579
Sterimol/B4: 5.31334	Sterimol/L: 17.1938

Surface and Volume Properties
Accessible surface: 550.019	Positive charged surface: 345.89	Negative charged surface: 204.129	Volume: 278.125
Hydrophobic surface: 514.103	Hydrophilic surface: 35.916

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.