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MMsINC code: MMs01799289

Type: Ionized
Formula: C₂₁H₂₃N₂O₃+

SMILES:

O\1c2c(ccc(O)c2C[NH+]2CCCCCC2)C(=O)/C/1=C\c1cccnc1

InChI:

InChI=1/C21H22N2O3/c24-18-8-7-16-20(25)19(12-15-6-5-9-22-13-15)26-21(16)17(18)14-23-10-3-1-2-4-11-23/h5-9,12-13,24H,1-4,10-11,14H2/p+1/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3151 kcal/mol

Physical Properties
Molecular Weight: 351.426 g/mol	logS: -3.73138	SlogP: 2.6287	Reactive groups: 1

Topological Properties
Globularity: 0.0634983	Sterimol/B1: 2.97581	Sterimol/B2: 3.12877	Sterimol/B3: 4.64667
Sterimol/B4: 6.55704	Sterimol/L: 18.7311

Surface and Volume Properties
Accessible surface: 604.519	Positive charged surface: 445.304	Negative charged surface: 159.215	Volume: 344.875
Hydrophobic surface: 515.623	Hydrophilic surface: 88.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01799288
IBS-ZINC02197339