MMsINC Database Search


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MMsINC code: MMs02435903

Type: Ionized
Formula: C₁₉H₂₉N₂+

SMILES:

[NH+](CCC(C(C)C)(CN)c1c2c(ccc1)cccc2)(C)C

InChI:

InChI=1/C19H28N2/c1-15(2)19(14-20,12-13-21(3)4)18-11-7-9-16-8-5-6-10-17(16)18/h5-11,15H,12-14,20H2,1-4H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5771 kcal/mol

Physical Properties
Molecular Weight: 285.455 g/mol	logS: -4.17119	SlogP: 2.2269	Reactive groups: 0

Topological Properties
Globularity: 0.46323	Sterimol/B1: 3.15891	Sterimol/B2: 3.80749	Sterimol/B3: 5.60246
Sterimol/B4: 8.30274	Sterimol/L: 11.8169

Surface and Volume Properties
Accessible surface: 529.001	Positive charged surface: 406.4	Negative charged surface: 117.863	Volume: 326
Hydrophobic surface: 402.48	Hydrophilic surface: 126.521

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02435901
NCID-ZINC05064528