MMsINC Database Search


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MMsINC code: MMs02395297

Type: Ionized
Formula: C₁₃H₂₂N₃O₂+

SMILES:

O=[N+]([O-])c1ccccc1NCCC[NH+](CC)CC

InChI:

InChI=1/C13H21N3O2/c1-3-15(4-2)11-7-10-14-12-8-5-6-9-13(12)16(17)18/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8168 kcal/mol

Physical Properties
Molecular Weight: 252.338 g/mol	logS: -2.70126	SlogP: 1.3215	Reactive groups: 0

Topological Properties
Globularity: 0.0578341	Sterimol/B1: 2.26299	Sterimol/B2: 2.43065	Sterimol/B3: 4.86412
Sterimol/B4: 6.49659	Sterimol/L: 15.1767

Surface and Volume Properties
Accessible surface: 521.337	Positive charged surface: 338.122	Negative charged surface: 183.216	Volume: 264
Hydrophobic surface: 382.585	Hydrophilic surface: 138.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02395296
NCID-ZINC04707133