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MMsINC code: MMs03309103

Type: Ionized
Formula: C₂₂H₂₉N₂O₂+

SMILES:

O(C)c1ccc(cc1)-c1n(c2c(c1)cccc2)CC(O)C[NH+](CC)CC

InChI:

InChI=1/C22H28N2O2/c1-4-23(5-2)15-19(25)16-24-21-9-7-6-8-18(21)14-22(24)17-10-12-20(26-3)13-11-17/h6-14,19,25H,4-5,15-16H2,1-3H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7202 kcal/mol

Physical Properties
Molecular Weight: 353.486 g/mol	logS: -4.33973	SlogP: 2.8689	Reactive groups: 0

Topological Properties
Globularity: 0.128447	Sterimol/B1: 2.89857	Sterimol/B2: 4.28349	Sterimol/B3: 6.66396
Sterimol/B4: 9.28404	Sterimol/L: 14.0605

Surface and Volume Properties
Accessible surface: 654.954	Positive charged surface: 466.603	Negative charged surface: 181.717	Volume: 379.875
Hydrophobic surface: 567.514	Hydrophilic surface: 87.44

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

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Parent related molecule:

MMs03309102
PUBCHEM-ZINC05568011