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MMsINC code: MMs00113453

Type: Tautomer
Formula: C₂₀H₃₆N₃+3

SMILES:

[NH+]1(CC[NH+](CC1)C(CC)C)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C20H33N3/c1-3-18(2)22-13-15-23(16-14-22)20-9-11-21(12-10-20)17-19-7-5-4-6-8-19/h4-8,18,20H,3,9-17H2,1-2H3/p+3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.694 kcal/mol

Physical Properties
Molecular Weight: 318.529 g/mol	logS: -2.53635	SlogP: -0.9178	Reactive groups: 0

Topological Properties
Globularity: 0.0752405	Sterimol/B1: 3.06973	Sterimol/B2: 3.24098	Sterimol/B3: 4.70139
Sterimol/B4: 6.07515	Sterimol/L: 18.1447

Surface and Volume Properties
Accessible surface: 623.958	Positive charged surface: 497.748	Negative charged surface: 126.21	Volume: 365.875
Hydrophobic surface: 539.487	Hydrophilic surface: 84.471

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

MMs00113452
ASINEX-ZINC00300067