MMsINC Database Search


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MMsINC code: MMs01779278

Type: Ionized
Formula: C₁₃H₁₇N₂O₂+

SMILES:

Oc1nc2c(cccc2)c(c1)C[NH2+]CCCO

InChI:

InChI=1/C13H16N2O2/c16-7-3-6-14-9-10-8-13(17)15-12-5-2-1-4-11(10)12/h1-2,4-5,8,14,16H,3,6-7,9H2,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.293 kcal/mol

Physical Properties
Molecular Weight: 233.291 g/mol	logS: -1.63807	SlogP: 0.6526	Reactive groups: 0

Topological Properties
Globularity: 0.073652	Sterimol/B1: 2.52236	Sterimol/B2: 3.20643	Sterimol/B3: 3.31285
Sterimol/B4: 7.94533	Sterimol/L: 14.026

Surface and Volume Properties
Accessible surface: 472.757	Positive charged surface: 324.997	Negative charged surface: 143.891	Volume: 234.375
Hydrophobic surface: 312.436	Hydrophilic surface: 160.321

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01779277
IBS-ZINC01869974