MMsINC Database Search


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

MMsINC code: MMs00849122

Type: Tautomer
Formula: C₁₇H₂₉N₃+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ncccc1)C1CC(CCC1)C

InChI:

InChI=1/C17H27N3/c1-15-5-4-7-17(13-15)20-11-9-19(10-12-20)14-16-6-2-3-8-18-16/h2-3,6,8,15,17H,4-5,7,9-14H2,1H3/p+2/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3652 kcal/mol

Physical Properties
Molecular Weight: 275.44 g/mol	logS: -2.13542	SlogP: 0.2101	Reactive groups: 0

Topological Properties
Globularity: 0.0761122	Sterimol/B1: 2.30243	Sterimol/B2: 3.26867	Sterimol/B3: 3.73887
Sterimol/B4: 6.48005	Sterimol/L: 16.8313

Surface and Volume Properties
Accessible surface: 551.417	Positive charged surface: 455.417	Negative charged surface: 95.9995	Volume: 307.875
Hydrophobic surface: 502.107	Hydrophilic surface: 49.31

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

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:

MMs00849121
CHEMDIV-ZINC00285041