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MMsINC code: MMs00941814

Type: Tautomer
Formula: C₂₈H₄₂N₃+3

SMILES:

[NH+]1(CC[NH+](CC1)C1CC[NH+](CC1)Cc1ccccc1)C1CCC(CC1)c1ccccc
1

InChI:

InChI=1/C28H39N3/c1-3-7-24(8-4-1)23-29-17-15-28(16-18-29)31-21-19-30(20-22-31)27-13-11-26(12-14-27)25-9-5-2-6-10-25/h1-10,26-28H,11-23H2/p+3/t26-,27-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.992 kcal/mol

Physical Properties
Molecular Weight: 420.665 g/mol	logS: -4.65346	SlogP: 1.0101	Reactive groups: 0

Topological Properties
Globularity: 0.0458389	Sterimol/B1: 2.41292	Sterimol/B2: 3.25228	Sterimol/B3: 4.50658
Sterimol/B4: 7.12053	Sterimol/L: 23.5403

Surface and Volume Properties
Accessible surface: 772.461	Positive charged surface: 582.37	Negative charged surface: 190.091	Volume: 469.625
Hydrophobic surface: 720.073	Hydrophilic surface: 52.388

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: 0

search links for this molecule:

Parent related molecule:

MMs00941813
CHEMDIV-ZINC04680723