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MMsINC code: MMs00674033

Type: Ionized
Formula: C₂₃H₂₇N₂O₄+

SMILES:

o1c2c(cc(OCC)cc2)c(C(=O)N2CC[NH+](CC2)CCO)c1-c1ccccc1

InChI:

InChI=1/C23H26N2O4/c1-2-28-18-8-9-20-19(16-18)21(22(29-20)17-6-4-3-5-7-17)23(27)25-12-10-24(11-13-25)14-15-26/h3-9,16,26H,2,10-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9167 kcal/mol

Physical Properties
Molecular Weight: 395.479 g/mol	logS: -5.46292	SlogP: 1.8315	Reactive groups: 0

Topological Properties
Globularity: 0.0970225	Sterimol/B1: 3.38512	Sterimol/B2: 4.05573	Sterimol/B3: 4.30009
Sterimol/B4: 8.02275	Sterimol/L: 18.1151

Surface and Volume Properties
Accessible surface: 675.068	Positive charged surface: 493.51	Negative charged surface: 178.151	Volume: 393.625
Hydrophobic surface: 555.578	Hydrophilic surface: 119.49

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:

MMs00674032
CHEMBRIDGE-ZINC01155769