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MMsINC code: MMs00759764

Type: Neutral
Formula: C₁₉H₂₈N₂

SMILES:

N1(CCN(CC1)C\C=C\c1ccccc1)C1CC(CC1)C

InChI:

InChI=1/C19H28N2/c1-17-9-10-19(16-17)21-14-12-20(13-15-21)11-5-8-18-6-3-2-4-7-18/h2-8,17,19H,9-16H2,1H3/b8-5+/t17-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4002 kcal/mol

Physical Properties
Molecular Weight: 284.447 g/mol	logS: -3.28002	SlogP: 3.506	Reactive groups: 0

Topological Properties
Globularity: 0.0576407	Sterimol/B1: 2.47656	Sterimol/B2: 3.13507	Sterimol/B3: 4.70045
Sterimol/B4: 7.32886	Sterimol/L: 17.8228

Surface and Volume Properties
Accessible surface: 589.9	Positive charged surface: 444.983	Negative charged surface: 144.917	Volume: 320
Hydrophobic surface: 550.808	Hydrophilic surface: 39.092

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00759765
CHEMBRIDGE-ZINC04021822