MMsINC Database Search


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MMsINC code: MMs03264924

Type: Ionized
Formula: C₁₁H₁₈N₃O₂+

SMILES:

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

InChI:

InChI=1/C11H17N3O2/c1-13(2)9-5-8-12-10-6-3-4-7-11(10)14(15)16/h3-4,6-7,12H,5,8-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2551 kcal/mol

Physical Properties
Molecular Weight: 224.284 g/mol	logS: -2.04684	SlogP: 0.5413	Reactive groups: 0

Topological Properties
Globularity: 0.0303599	Sterimol/B1: 2.46879	Sterimol/B2: 3.49133	Sterimol/B3: 3.7381
Sterimol/B4: 5.52041	Sterimol/L: 15.0517

Surface and Volume Properties
Accessible surface: 474.086	Positive charged surface: 331.21	Negative charged surface: 142.876	Volume: 227.875
Hydrophobic surface: 333.696	Hydrophilic surface: 140.39

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:

MMs03264923
PUBCHEM-ZINC05422891