MMsINC Database Search


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MMsINC code: MMs00820083

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)=83.6735 kcal/mol

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

Topological Properties
Globularity: 0.0350558	Sterimol/B1: 2.65788	Sterimol/B2: 3.33359	Sterimol/B3: 3.4279
Sterimol/B4: 6.70276	Sterimol/L: 18.5967

Surface and Volume Properties
Accessible surface: 591.052	Positive charged surface: 435.082	Negative charged surface: 155.97	Volume: 317
Hydrophobic surface: 551.605	Hydrophilic surface: 39.447

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

MMs00820084
CHEMBRIDGE-ZINC04986558