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MMsINC code: MMs03309101

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.276 kcal/mol

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

Topological Properties
Globularity: 0.176671	Sterimol/B1: 2.9406	Sterimol/B2: 3.543	Sterimol/B3: 5.72729
Sterimol/B4: 10.0612	Sterimol/L: 14.8334

Surface and Volume Properties
Accessible surface: 649.941	Positive charged surface: 468.016	Negative charged surface: 175.953	Volume: 381
Hydrophobic surface: 570.127	Hydrophilic surface: 79.814

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

search links for this molecule:

Parent related molecule:

MMs03309100
PUBCHEM-ZINC05568007