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MMsINC code: MMs02846761

Type: Ionized
Formula: C₁₆H₂₇N₂O₂+

SMILES:

O(CCCC)c1ccc(NC(=O)C[NH+](CC)CC)cc1

InChI:

InChI=1/C16H26N2O2/c1-4-7-12-20-15-10-8-14(9-11-15)17-16(19)13-18(5-2)6-3/h8-11H,4-7,12-13H2,1-3H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.563 kcal/mol

Physical Properties
Molecular Weight: 279.404 g/mol	logS: -3.20947	SlogP: 1.7287	Reactive groups: 0

Topological Properties
Globularity: 0.0336618	Sterimol/B1: 3.54415	Sterimol/B2: 3.68116	Sterimol/B3: 3.90361
Sterimol/B4: 4.25407	Sterimol/L: 19.9821

Surface and Volume Properties
Accessible surface: 610.791	Positive charged surface: 450.575	Negative charged surface: 160.216	Volume: 309.75
Hydrophobic surface: 490.202	Hydrophilic surface: 120.589

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:

MMs02846760
PUBCHEM-ZINC02006767