MMsINC Database Search


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

MMsINC code: MMs00100629

Type: Tautomer
Formula: C₂₁H₂₇N₃+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1c2c([nH]c1)cccc2)Cc1cc(ccc1)C

InChI:

InChI=1/C21H25N3/c1-17-5-4-6-18(13-17)15-23-9-11-24(12-10-23)16-19-14-22-21-8-3-2-7-20(19)21/h2-8,13-14,22H,9-12,15-16H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6816 kcal/mol

Physical Properties
Molecular Weight: 321.468 g/mol	logS: -3.786	SlogP: 1.49272	Reactive groups: 0

Topological Properties
Globularity: 0.107008	Sterimol/B1: 2.38959	Sterimol/B2: 3.86916	Sterimol/B3: 5.97183
Sterimol/B4: 6.56355	Sterimol/L: 16.6218

Surface and Volume Properties
Accessible surface: 620.919	Positive charged surface: 433.434	Negative charged surface: 184.742	Volume: 348.375
Hydrophobic surface: 535.201	Hydrophilic surface: 85.718

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs00100628
ASINEX-ZINC00255727