MMsINC Database Search


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MMsINC code: MMs02423472

Type: Ionized
Formula: C₁₂H₂₀N₃O₂+

SMILES:

O=[N+]([O-])c1ccccc1NCC[NH+](CC)CC

InChI:

InChI=1/C12H19N3O2/c1-3-14(4-2)10-9-13-11-7-5-6-8-12(11)15(16)17/h5-8,13H,3-4,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2754 kcal/mol

Physical Properties
Molecular Weight: 238.311 g/mol	logS: -2.49949	SlogP: 0.9314	Reactive groups: 0

Topological Properties
Globularity: 0.0834725	Sterimol/B1: 2.25716	Sterimol/B2: 2.93142	Sterimol/B3: 4.28774
Sterimol/B4: 6.61259	Sterimol/L: 13.8436

Surface and Volume Properties
Accessible surface: 486.607	Positive charged surface: 307.462	Negative charged surface: 179.145	Volume: 247.125
Hydrophobic surface: 350.243	Hydrophilic surface: 136.364

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:

MMs02423471
NCID-ZINC04982910