MMsINC Database Search


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MMsINC code: MMs01298044

Type: Ionized
Formula: C₁₃H₂₁N₂O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)NCCC[NH+](C)C

InChI:

InChI=1/C13H20N2O2/c1-15(2)10-4-9-14-13(16)11-5-7-12(17-3)8-6-11/h5-8H,4,9-10H2,1-3H3,(H,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.681 kcal/mol

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

Topological Properties
Globularity: 0.0584427	Sterimol/B1: 2.24213	Sterimol/B2: 3.68061	Sterimol/B3: 3.91617
Sterimol/B4: 5.6443	Sterimol/L: 17.4426

Surface and Volume Properties
Accessible surface: 511.166	Positive charged surface: 414.701	Negative charged surface: 96.465	Volume: 253.5
Hydrophobic surface: 401.703	Hydrophilic surface: 109.463

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:

MMs01298043
ENAMINE-ZINC03182229