MMsINC Database Search


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MMsINC code: MMs00376836

Type: Ionized
Formula: C₁₃H₂₁N₂O₂+

SMILES:

O(C)c1cc(ccc1)C(=O)NCCC[NH+](C)C

InChI:

InChI=1/C13H20N2O2/c1-15(2)9-5-8-14-13(16)11-6-4-7-12(10-11)17-3/h4,6-7,10H,5,8-9H2,1-3H3,(H,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6542 kcal/mol

Physical Properties
Molecular Weight: 237.323 g/mol	logS: -1.65666	SlogP: -0.0404	Reactive groups: 0

Topological Properties
Globularity: 0.0529865	Sterimol/B1: 2.36976	Sterimol/B2: 3.4792	Sterimol/B3: 4.59344
Sterimol/B4: 5.05288	Sterimol/L: 16.5647

Surface and Volume Properties
Accessible surface: 516.626	Positive charged surface: 420.479	Negative charged surface: 96.147	Volume: 254.125
Hydrophobic surface: 405.744	Hydrophilic surface: 110.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00376835
ASINEX-ZINC04838799