MMsINC Database Search


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MMsINC code: MMs02255240

Type: Tautomer
Formula: C₁₅H₂₇N₃+2

SMILES:

[nH+]1ccccc1N(C(C)C)CC[NH+]1CCCCC1

InChI:

InChI=1/C15H25N3/c1-14(2)18(15-8-4-5-9-16-15)13-12-17-10-6-3-7-11-17/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9281 kcal/mol

Physical Properties
Molecular Weight: 249.402 g/mol	logS: -1.62309	SlogP: 0.7843	Reactive groups: 0

Topological Properties
Globularity: 0.133148	Sterimol/B1: 2.43782	Sterimol/B2: 2.67484	Sterimol/B3: 4.64153
Sterimol/B4: 7.83388	Sterimol/L: 13.8704

Surface and Volume Properties
Accessible surface: 522.789	Positive charged surface: 417.263	Negative charged surface: 105.526	Volume: 285.375
Hydrophobic surface: 430.101	Hydrophilic surface: 92.688

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:

MMs02255239
NCID-ZINC01602370