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MMsINC code: MMs00864323

Type: Tautomer
Formula: C₂₃H₄₀N₃+3

SMILES:

[NH+]1(CC[NH+](CC1)C1CC[NH+](CC1)Cc1ccccc1)C1CCCCCC1

InChI:

InChI=1/C23H37N3/c1-2-7-11-22(10-6-1)25-16-18-26(19-17-25)23-12-14-24(15-13-23)20-21-8-4-3-5-9-21/h3-5,8-9,22-23H,1-2,6-7,10-20H2/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.063 kcal/mol

Physical Properties
Molecular Weight: 358.594 g/mol	logS: -3.66652	SlogP: 0.0065	Reactive groups: 0

Topological Properties
Globularity: 0.0558524	Sterimol/B1: 2.4077	Sterimol/B2: 3.55334	Sterimol/B3: 4.40914
Sterimol/B4: 7.05932	Sterimol/L: 19.733

Surface and Volume Properties
Accessible surface: 674.86	Positive charged surface: 548.906	Negative charged surface: 125.955	Volume: 406.625
Hydrophobic surface: 622.377	Hydrophilic surface: 52.483

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

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:

MMs00864322
CHEMDIV-ZINC01208700