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MMsINC code: MMs00551689

Type: Ionized
Formula: C₂₂H₂₅N₂O₃+

SMILES:

Oc1cc2c(n(c(C[NH+]3CCCC3)c2C(OCC)=O)-c2ccccc2)cc1

InChI:

InChI=1/C22H24N2O3/c1-2-27-22(26)21-18-14-17(25)10-11-19(18)24(16-8-4-3-5-9-16)20(21)15-23-12-6-7-13-23/h3-5,8-11,14,25H,2,6-7,12-13,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0636 kcal/mol

Physical Properties
Molecular Weight: 365.453 g/mol	logS: -4.292	SlogP: 2.9579	Reactive groups: 0

Topological Properties
Globularity: 0.14803	Sterimol/B1: 3.98572	Sterimol/B2: 4.13949	Sterimol/B3: 6.61839
Sterimol/B4: 7.97908	Sterimol/L: 15.5904

Surface and Volume Properties
Accessible surface: 625.05	Positive charged surface: 428.923	Negative charged surface: 190.918	Volume: 366.875
Hydrophobic surface: 527.28	Hydrophilic surface: 97.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00551688
CHEMBLOCK-ZINC04455946