MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00762771

Type: Tautomer
Formula: C₂₅H₃₈N₃+3

SMILES:

[NH+]1(CC[NH+](CC1)CCCc1ccccc1)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C25H35N3/c1-3-8-23(9-4-1)12-7-15-26-18-20-28(21-19-26)25-13-16-27(17-14-25)22-24-10-5-2-6-11-24/h1-6,8-11,25H,7,12-22H2/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.446 kcal/mol

Physical Properties
Molecular Weight: 380.6 g/mol	logS: -3.7113	SlogP: -0.08353	Reactive groups: 0

Topological Properties
Globularity: 0.0545836	Sterimol/B1: 2.87549	Sterimol/B2: 3.29628	Sterimol/B3: 5.19629
Sterimol/B4: 7.03353	Sterimol/L: 21.1067

Surface and Volume Properties
Accessible surface: 739.477	Positive charged surface: 553.964	Negative charged surface: 185.512	Volume: 426.875
Hydrophobic surface: 680.563	Hydrophilic surface: 58.914

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

search links for this molecule:

Parent related molecule:

MMs00762770
CHEMBRIDGE-ZINC04134193