MMsINC Database Search


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MMsINC code: MMs01724974

Type: Ionized
Formula: C₁₄H₂₃N₂O₂+

SMILES:

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

InChI:

InChI=1/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2684 kcal/mol

Physical Properties
Molecular Weight: 251.35 g/mol	logS: -1.96775	SlogP: 1.4381	Reactive groups: 0

Topological Properties
Globularity: 0.0955507	Sterimol/B1: 2.69263	Sterimol/B2: 2.72609	Sterimol/B3: 4.62785
Sterimol/B4: 6.22955	Sterimol/L: 14.3879

Surface and Volume Properties
Accessible surface: 522.269	Positive charged surface: 417.65	Negative charged surface: 104.619	Volume: 276.25
Hydrophobic surface: 417.085	Hydrophilic surface: 105.184

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01724973
FDA-ZINC00004413