MMsINC Database Search


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MMsINC code: MMs03611204

Type: Ionized
Formula: C₁₆H₂₄N₃+

SMILES:

[NH+](Cc1n(ccc1)-c1cccnc1)(CCCC)CC

InChI:

InChI=1/C16H23N3/c1-3-5-11-18(4-2)14-16-9-7-12-19(16)15-8-6-10-17-13-15/h6-10,12-13H,3-5,11,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0311 kcal/mol

Physical Properties
Molecular Weight: 258.389 g/mol	logS: -1.65922	SlogP: 2.3436	Reactive groups: 0

Topological Properties
Globularity: 0.223973	Sterimol/B1: 2.43973	Sterimol/B2: 3.51517	Sterimol/B3: 6.01622
Sterimol/B4: 8.26266	Sterimol/L: 14.1306

Surface and Volume Properties
Accessible surface: 547.505	Positive charged surface: 384.928	Negative charged surface: 162.577	Volume: 291.75
Hydrophobic surface: 454.946	Hydrophilic surface: 92.559

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

MMs03611203
PUBCHEM-ZINC06203631