MMsINC Database Search


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MMsINC code: MMs01889891

Type: Neutral
Formula: C₁₉H₃₂N₄+2

SMILES:

[NH+](CC[NH+]1C2(C(CC3CCCCC13C#N)CCCC2)C#N)(C)C

InChI:

InChI=1/C19H30N4/c1-22(2)11-12-23-18(14-20)9-5-3-7-16(18)13-17-8-4-6-10-19(17,23)15-21/h16-17H,3-13H2,1-2H3/p+2/t16-,17-,18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.662 kcal/mol

Physical Properties
Molecular Weight: 316.493 g/mol	logS: -3.13429	SlogP: 0.324668	Reactive groups: 0

Topological Properties
Globularity: 0.160917	Sterimol/B1: 4.17167	Sterimol/B2: 4.46667	Sterimol/B3: 4.9522
Sterimol/B4: 8.48029	Sterimol/L: 12.8267

Surface and Volume Properties
Accessible surface: 561.709	Positive charged surface: 435.659	Negative charged surface: 126.05	Volume: 346.25
Hydrophobic surface: 419.424	Hydrophilic surface: 142.285

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 4

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

MMs01889892
IBS-ZINC04729131