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MMsINC code: MMs00763961

Type: Ionized
Formula: C₁₉H₂₆NO₃+

SMILES:

O1C(C[NH+](CC1C)CC(O)COc1cc2c(cc1)cccc2)C

InChI:

InChI=1/C19H25NO3/c1-14-10-20(11-15(2)23-14)12-18(21)13-22-19-8-7-16-5-3-4-6-17(16)9-19/h3-9,14-15,18,21H,10-13H2,1-2H3/p+1/t14-,15+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9196 kcal/mol

Physical Properties
Molecular Weight: 316.421 g/mol	logS: -3.93	SlogP: 1.2716	Reactive groups: 0

Topological Properties
Globularity: 0.0308424	Sterimol/B1: 2.37767	Sterimol/B2: 2.38354	Sterimol/B3: 4.26274
Sterimol/B4: 6.73799	Sterimol/L: 19.4042

Surface and Volume Properties
Accessible surface: 619.54	Positive charged surface: 430.308	Negative charged surface: 177.843	Volume: 328.875
Hydrophobic surface: 523.908	Hydrophilic surface: 95.632

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

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:

MMs00763960
CHEMBRIDGE-ZINC04159457