MMsINC Database Search


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

MMsINC code: MMs00400257

Type: Tautomer
Formula: C₁₈H₃₀N₂+2

SMILES:

[NH+]1(CCCCC1)C1CC[NH+](CC1)Cc1ccccc1C

InChI:

InChI=1/C18H28N2/c1-16-7-3-4-8-17(16)15-19-13-9-18(10-14-19)20-11-5-2-6-12-20/h3-4,7-8,18H,2,5-6,9-15H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0949 kcal/mol

Physical Properties
Molecular Weight: 274.452 g/mol	logS: -2.88589	SlogP: 0.87752	Reactive groups: 0

Topological Properties
Globularity: 0.0991396	Sterimol/B1: 2.38063	Sterimol/B2: 2.61167	Sterimol/B3: 5.32382
Sterimol/B4: 5.80464	Sterimol/L: 16.028

Surface and Volume Properties
Accessible surface: 548.384	Positive charged surface: 429.294	Negative charged surface: 119.091	Volume: 313.25
Hydrophobic surface: 517.268	Hydrophilic surface: 31.116

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:

MMs00400256
ASINEX-ZINC04904188