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MMsINC code: MMs00928128

Type: Neutral
Formula: C₂₁H₂₈N₄+2

SMILES:

[NH+]1(CC[NH+](CC1)CC)C(c1c2c([nH]c1C)cccc2)c1ncccc1

InChI:

InChI=1/C21H26N4/c1-3-24-12-14-25(15-13-24)21(19-10-6-7-11-22-19)20-16(2)23-18-9-5-4-8-17(18)20/h4-11,21,23H,3,12-15H2,1-2H3/p+2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.999 kcal/mol

Physical Properties
Molecular Weight: 336.483 g/mol	logS: -2.84746	SlogP: 0.85952	Reactive groups: 0

Topological Properties
Globularity: 0.198848	Sterimol/B1: 4.1728	Sterimol/B2: 4.39659	Sterimol/B3: 4.86893
Sterimol/B4: 8.83432	Sterimol/L: 14.5614

Surface and Volume Properties
Accessible surface: 605.209	Positive charged surface: 443.645	Negative charged surface: 160.162	Volume: 361.125
Hydrophobic surface: 524.31	Hydrophilic surface: 80.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs00928129
CHEMDIV-ZINC04123467