MMsINC Database Search


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MMsINC code: MMs00359481

Type: Tautomer
Formula: C₂₃H₃₈N₃+3

SMILES:

[NH+]1(CC[NH+](CC1)C1CC[NH+](CC1)Cc1ccccc1)C1C2CC(C1)CC2

InChI:

InChI=1/C23H35N3/c1-2-4-19(5-3-1)18-24-10-8-22(9-11-24)25-12-14-26(15-13-25)23-17-20-6-7-21(23)16-20/h1-5,20-23H,6-18H2/p+3/t20-,21+,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.206 kcal/mol

Physical Properties
Molecular Weight: 356.578 g/mol	logS: -3.25103	SlogP: -0.5277	Reactive groups: 0

Topological Properties
Globularity: 0.0502154	Sterimol/B1: 2.29202	Sterimol/B2: 3.51255	Sterimol/B3: 4.33312
Sterimol/B4: 6.24552	Sterimol/L: 19.6842

Surface and Volume Properties
Accessible surface: 655.6	Positive charged surface: 532.662	Negative charged surface: 122.938	Volume: 398.375
Hydrophobic surface: 609.299	Hydrophilic surface: 46.301

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00359480
ASINEX-ZINC04681379