MMsINC Database Search


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MMsINC code: MMs02343537

Type: Ionized
Formula: C₁₆H₂₅N₂O₂+

SMILES:

O1c2c(cccc2)C(N2CC[NH+](CC2)C)C(O)C1(C)C

InChI:

InChI=1/C16H24N2O2/c1-16(2)15(19)14(18-10-8-17(3)9-11-18)12-6-4-5-7-13(12)20-16/h4-7,14-15,19H,8-11H2,1-3H3/p+1/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6681 kcal/mol

Physical Properties
Molecular Weight: 277.388 g/mol	logS: -1.92977	SlogP: 0.1854	Reactive groups: 0

Topological Properties
Globularity: 0.138096	Sterimol/B1: 2.47189	Sterimol/B2: 2.55097	Sterimol/B3: 4.45736
Sterimol/B4: 8.42608	Sterimol/L: 13.1165

Surface and Volume Properties
Accessible surface: 508.888	Positive charged surface: 398.593	Negative charged surface: 110.294	Volume: 288.75
Hydrophobic surface: 404.51	Hydrophilic surface: 104.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02343536
NCID-ZINC01718161