MMsINC Database Search


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MMsINC code: MMs02841271

Type: Ionized
Formula: C₁₃H₂₁N₂O₂+

SMILES:

O(C(=O)NC)c1cc(ccc1)C([NH+](C)C)CC

InChI:

InChI=1/C13H20N2O2/c1-5-12(15(3)4)10-7-6-8-11(9-10)17-13(16)14-2/h6-9,12H,5H2,1-4H3,(H,14,16)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0539 kcal/mol

Physical Properties
Molecular Weight: 237.323 g/mol	logS: -1.9483	SlogP: 1.0959	Reactive groups: 0

Topological Properties
Globularity: 0.113647	Sterimol/B1: 2.2252	Sterimol/B2: 4.12726	Sterimol/B3: 5.72329
Sterimol/B4: 5.8339	Sterimol/L: 14.3915

Surface and Volume Properties
Accessible surface: 498.855	Positive charged surface: 392.316	Negative charged surface: 106.539	Volume: 255.625
Hydrophobic surface: 367.086	Hydrophilic surface: 131.769

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02841270
PUBCHEM-ZINC01998790