MMsINC Database Search


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

MMsINC code: MMs01114901

Type: Tautomer
Formula: C₁₆H₂₉N₃+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1n(ccc1)C)C1CCCCC1

InChI:

InChI=1/C16H27N3/c1-17-9-5-8-16(17)14-18-10-12-19(13-11-18)15-6-3-2-4-7-15/h5,8-9,15H,2-4,6-7,10-14H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7244 kcal/mol

Physical Properties
Molecular Weight: 263.429 g/mol	logS: -1.21557	SlogP: 0.2668	Reactive groups: 0

Topological Properties
Globularity: 0.113242	Sterimol/B1: 2.09177	Sterimol/B2: 3.16219	Sterimol/B3: 4.87329
Sterimol/B4: 5.9621	Sterimol/L: 15.3473

Surface and Volume Properties
Accessible surface: 531.018	Positive charged surface: 440.296	Negative charged surface: 90.7224	Volume: 298
Hydrophobic surface: 471.595	Hydrophilic surface: 59.423

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01114900
CHEMSTAR-ZINC04525171