MMsINC Database Search


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MMsINC code: MMs00812522

Type: Ionized
Formula: C₁₂H₂₁N₃O₂+2

SMILES:

O=[N+]([O-])c1ccccc1C[NH+](CC[NH+](C)C)C

InChI:

InChI=1/C12H19N3O2/c1-13(2)8-9-14(3)10-11-6-4-5-7-12(11)15(16)17/h4-7H,8-10H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.627 kcal/mol

Physical Properties
Molecular Weight: 239.319 g/mol	logS: -1.89567	SlogP: -0.9796	Reactive groups: 0

Topological Properties
Globularity: 0.0709898	Sterimol/B1: 3.12911	Sterimol/B2: 3.76288	Sterimol/B3: 3.80602
Sterimol/B4: 5.03639	Sterimol/L: 14.8266

Surface and Volume Properties
Accessible surface: 484.729	Positive charged surface: 356.833	Negative charged surface: 127.895	Volume: 249.25
Hydrophobic surface: 343.089	Hydrophilic surface: 141.64

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs00812521
CHEMBRIDGE-ZINC04947824