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MMsINC code: MMs00946707

Type: Ionized
Formula: C₁₉H₂₉N₂O₂+

SMILES:

O(C)c1cc(ccc1)C[NH+]1CC(CCC1)C(=O)N1CCCCC1

InChI:

InChI=1/C19H28N2O2/c1-23-18-9-5-7-16(13-18)14-20-10-6-8-17(15-20)19(22)21-11-3-2-4-12-21/h5,7,9,13,17H,2-4,6,8,10-12,14-15H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3084 kcal/mol

Physical Properties
Molecular Weight: 317.453 g/mol	logS: -2.41191	SlogP: 1.769	Reactive groups: 0

Topological Properties
Globularity: 0.0738714	Sterimol/B1: 2.52782	Sterimol/B2: 3.33394	Sterimol/B3: 4.70546
Sterimol/B4: 7.01993	Sterimol/L: 17.6331

Surface and Volume Properties
Accessible surface: 599.456	Positive charged surface: 481.133	Negative charged surface: 118.323	Volume: 335.875
Hydrophobic surface: 547.032	Hydrophilic surface: 52.424

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00946706
CHEMDIV-ZINC04746152