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MMsINC code: MMs02632503

Type: Ionized
Formula: C₁₉H₂₉N₂O+

SMILES:

OC(Cn1c2c(cccc2)c(C)c1C)C[NH+]1CCCCCC1

InChI:

InChI=1/C19H28N2O/c1-15-16(2)21(19-10-6-5-9-18(15)19)14-17(22)13-20-11-7-3-4-8-12-20/h5-6,9-10,17,22H,3-4,7-8,11-14H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5705 kcal/mol

Physical Properties
Molecular Weight: 301.454 g/mol	logS: -2.66953	SlogP: 2.34434	Reactive groups: 0

Topological Properties
Globularity: 0.117602	Sterimol/B1: 2.90271	Sterimol/B2: 3.45532	Sterimol/B3: 4.91633
Sterimol/B4: 7.23265	Sterimol/L: 14.5972

Surface and Volume Properties
Accessible surface: 578.119	Positive charged surface: 423.342	Negative charged surface: 148.847	Volume: 329.5
Hydrophobic surface: 542.074	Hydrophilic surface: 36.045

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02632502
PUBCHEM-ZINC00096649