MMsINC Database Search


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

MMsINC code: MMs00330743

Type: Tautomer
Formula: C₁₇H₂₇N₃+2

SMILES:

[nH+]1c2c(n(CC)c1C[NH+](C)C1CCCCC1)cccc2

InChI:

InChI=1/C17H25N3/c1-3-20-16-12-8-7-11-15(16)18-17(20)13-19(2)14-9-5-4-6-10-14/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4684 kcal/mol

Physical Properties
Molecular Weight: 273.424 g/mol	logS: -3.15143	SlogP: 2.3555	Reactive groups: 0

Topological Properties
Globularity: 0.0675353	Sterimol/B1: 2.51765	Sterimol/B2: 2.51871	Sterimol/B3: 4.48069
Sterimol/B4: 7.73353	Sterimol/L: 16.2348

Surface and Volume Properties
Accessible surface: 539.977	Positive charged surface: 420.44	Negative charged surface: 119.537	Volume: 304.375
Hydrophobic surface: 451.736	Hydrophilic surface: 88.241

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:

MMs00330742
ASINEX-ZINC04386062