MMsINC Database Search


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MMsINC code: MMs02147450

Type: Neutral
Formula: C₂₂H₃₁N₃+2

SMILES:

[nH+]1c2c(C3CCC2(C)C3(C)C)c(N2CC[NH+](CC2)C)c2c1cccc2

InChI:

InChI=1/C22H29N3/c1-21(2)16-9-10-22(21,3)20-18(16)19(25-13-11-24(4)12-14-25)15-7-5-6-8-17(15)23-20/h5-8,16H,9-14H2,1-4H3/p+2/t16-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.904 kcal/mol

Physical Properties
Molecular Weight: 337.511 g/mol	logS: -4.31953	SlogP: 2.1635	Reactive groups: 0

Topological Properties
Globularity: 0.153122	Sterimol/B1: 1.99633	Sterimol/B2: 3.93684	Sterimol/B3: 6.08246
Sterimol/B4: 8.40193	Sterimol/L: 14.4078

Surface and Volume Properties
Accessible surface: 581.521	Positive charged surface: 455.34	Negative charged surface: 122.352	Volume: 363.625
Hydrophobic surface: 469.457	Hydrophilic surface: 112.064

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs02147452
MAYBRIDGE-ZINC00214975