MMsINC Database Search


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MMsINC code: MMs00381654

Type: Neutral
Formula: C₂₂H₃₈N₆+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccccc1)C(CC(C)C)c1nnnn1C(CC)(C)C

InChI:

InChI=1/C22H36N6/c1-6-22(4,5)28-21(23-24-25-28)20(16-18(2)3)27-14-12-26(13-15-27)17-19-10-8-7-9-11-19/h7-11,18,20H,6,12-17H2,1-5H3/p+2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.276 kcal/mol

Physical Properties
Molecular Weight: 386.588 g/mol	logS: -3.44141	SlogP: 1.5624	Reactive groups: 0

Topological Properties
Globularity: 0.0966462	Sterimol/B1: 2.42195	Sterimol/B2: 3.11365	Sterimol/B3: 5.34772
Sterimol/B4: 9.18645	Sterimol/L: 18.616

Surface and Volume Properties
Accessible surface: 679.075	Positive charged surface: 464.493	Negative charged surface: 183.286	Volume: 424.25
Hydrophobic surface: 552.061	Hydrophilic surface: 127.014

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

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Ions/Tautomers related molecules

MMs00381656
ASINEX-ZINC04850346