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MMsINC code: MMs03020828

Type: Ionized
Formula: C₂₂H₂₆NO₂+

SMILES:

O(CC(O)C[NH2+]C(Cc1ccccc1)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H25NO2/c1-17(14-18-8-3-2-4-9-18)23-15-20(24)16-25-22-13-7-11-19-10-5-6-12-21(19)22/h2-13,17,20,23-24H,14-16H2,1H3/p+1/t17-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7008 kcal/mol

Physical Properties
Molecular Weight: 336.455 g/mol	logS: -5.00973	SlogP: 2.77407	Reactive groups: 0

Topological Properties
Globularity: 0.0683545	Sterimol/B1: 2.14301	Sterimol/B2: 2.43423	Sterimol/B3: 5.87207
Sterimol/B4: 7.88819	Sterimol/L: 17.9288

Surface and Volume Properties
Accessible surface: 650.809	Positive charged surface: 406.766	Negative charged surface: 232.977	Volume: 358.125
Hydrophobic surface: 593.202	Hydrophilic surface: 57.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03020827
PUBCHEM-ZINC03608149