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MMsINC code: MMs01928496

Type: Ionized
Formula: C₁₉H₂₇N₂O₃+

SMILES:

O(C)c1cc2c([nH]c(C)c2C(=O)C[NH+]2CCCCC2CCO)cc1

InChI:

InChI=1/C19H26N2O3/c1-13-19(16-11-15(24-2)6-7-17(16)20-13)18(23)12-21-9-4-3-5-14(21)8-10-22/h6-7,11,14,20,22H,3-5,8-10,12H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9483 kcal/mol

Physical Properties
Molecular Weight: 331.436 g/mol	logS: -2.97034	SlogP: 1.48742	Reactive groups: 0

Topological Properties
Globularity: 0.1432	Sterimol/B1: 2.39641	Sterimol/B2: 4.76593	Sterimol/B3: 5.03201
Sterimol/B4: 8.98244	Sterimol/L: 15.471

Surface and Volume Properties
Accessible surface: 596.426	Positive charged surface: 439.464	Negative charged surface: 151.919	Volume: 337
Hydrophobic surface: 488.846	Hydrophilic surface: 107.58

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01928495
IBS-ZINC05188558