MMsINC Database Search


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MMsINC code: MMs02384249

Type: Ionized
Formula: C₁₃H₂₂N₃O₂+

SMILES:

O=[N+]([O-])c1ccc(NCCC[NH+](CC)CC)cc1

InChI:

InChI=1/C13H21N3O2/c1-3-15(4-2)11-5-10-14-12-6-8-13(9-7-12)16(17)18/h6-9,14H,3-5,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4313 kcal/mol

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

Topological Properties
Globularity: 0.0503628	Sterimol/B1: 2.32825	Sterimol/B2: 3.11109	Sterimol/B3: 3.87585
Sterimol/B4: 6.16776	Sterimol/L: 16.7888

Surface and Volume Properties
Accessible surface: 523.674	Positive charged surface: 338.742	Negative charged surface: 184.932	Volume: 265.375
Hydrophobic surface: 366.483	Hydrophilic surface: 157.191

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:

MMs02384248
NCID-ZINC04366423