MMsINC Database Search


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MMsINC code: MMs02231402

Type: Ionized
Formula: C₁₂H₁₈N₃O₂+

SMILES:

OCC[NH+](Cc1[nH]c2c(n1)cccc2)CCO

InChI:

InChI=1/C12H17N3O2/c16-7-5-15(6-8-17)9-12-13-10-3-1-2-4-11(10)14-12/h1-4,16-17H,5-9H2,(H,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0086 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -1.07838	SlogP: -0.8012	Reactive groups: 0

Topological Properties
Globularity: 0.164004	Sterimol/B1: 3.29411	Sterimol/B2: 3.52279	Sterimol/B3: 4.60635
Sterimol/B4: 5.2043	Sterimol/L: 13.2462

Surface and Volume Properties
Accessible surface: 462.754	Positive charged surface: 360.651	Negative charged surface: 102.103	Volume: 236.125
Hydrophobic surface: 342.845	Hydrophilic surface: 119.909

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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:

MMs02231401
NCID-ZINC01571228