MMsINC Database Search


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MMsINC code: MMs02303519

Type: Ionized
Formula: C₁₆H₂₇N₂O₃+

SMILES:

O(CC(OC(=O)Nc1ccccc1)C[NH+](CC)CC)CC

InChI:

InChI=1/C16H26N2O3/c1-4-18(5-2)12-15(13-20-6-3)21-16(19)17-14-10-8-7-9-11-14/h7-11,15H,4-6,12-13H2,1-3H3,(H,17,19)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0315 kcal/mol

Physical Properties
Molecular Weight: 295.403 g/mol	logS: -2.66156	SlogP: 1.5649	Reactive groups: 0

Topological Properties
Globularity: 0.186179	Sterimol/B1: 2.31114	Sterimol/B2: 2.96291	Sterimol/B3: 5.99975
Sterimol/B4: 9.73726	Sterimol/L: 14.8028

Surface and Volume Properties
Accessible surface: 610.575	Positive charged surface: 440.941	Negative charged surface: 169.634	Volume: 314.875
Hydrophobic surface: 490.273	Hydrophilic surface: 120.302

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

MMs02303518
NCID-ZINC01667346