MMsINC Database Search


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MMsINC code: MMs00260563

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O1CCN(CC1)CCCn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C19H22N2O/c1-3-8-18-16(6-1)17-7-2-4-9-19(17)21(18)11-5-10-20-12-14-22-15-13-20/h1-4,6-9H,5,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3938 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -3.80661	SlogP: 3.7832	Reactive groups: 0

Topological Properties
Globularity: 0.0863373	Sterimol/B1: 3.06467	Sterimol/B2: 3.15735	Sterimol/B3: 4.38812
Sterimol/B4: 8.81822	Sterimol/L: 14.9378

Surface and Volume Properties
Accessible surface: 560.857	Positive charged surface: 383.95	Negative charged surface: 166.05	Volume: 307
Hydrophobic surface: 545.637	Hydrophilic surface: 15.22

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

MMs00260564
ASINEX-ZINC02022917