MMsINC Database Search


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MMsINC code: MMs03695261

Type: Ionized
Formula: C₁₆H₂₄N₃O+

SMILES:

O=C1N2c3c(C[NH+](CC2CCC)CCC)cccc3N1

InChI:

InChI=1/C16H23N3O/c1-3-6-13-11-18(9-4-2)10-12-7-5-8-14-15(12)19(13)16(20)17-14/h5,7-8,13H,3-4,6,9-11H2,1-2H3,(H,17,20)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3371 kcal/mol

Physical Properties
Molecular Weight: 274.388 g/mol	logS: -3.06964	SlogP: 2.2821	Reactive groups: 0

Topological Properties
Globularity: 0.166643	Sterimol/B1: 2.12872	Sterimol/B2: 2.79092	Sterimol/B3: 4.81392
Sterimol/B4: 9.91004	Sterimol/L: 13.1026

Surface and Volume Properties
Accessible surface: 521.827	Positive charged surface: 379.59	Negative charged surface: 142.237	Volume: 289
Hydrophobic surface: 392.752	Hydrophilic surface: 129.075

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03695260
PUBCHEM-ZINC06381049