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MMsINC code: MMs01874169

Type: Ionized
Formula: C₂₂H₂₈NO₂+

SMILES:

O(C(=O)C(c1ccccc1)c1ccccc1)C1CC([NH+](CC1C)C)C

InChI:

InChI=1/C22H27NO2/c1-16-15-23(3)17(2)14-20(16)25-22(24)21(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16-17,20-21H,14-15H2,1-3H3/p+1/t16-,17-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4846 kcal/mol

Physical Properties
Molecular Weight: 338.471 g/mol	logS: -4.4254	SlogP: 2.6733	Reactive groups: 0

Topological Properties
Globularity: 0.175157	Sterimol/B1: 2.3497	Sterimol/B2: 4.08566	Sterimol/B3: 6.74917
Sterimol/B4: 7.28147	Sterimol/L: 15.7193

Surface and Volume Properties
Accessible surface: 628.25	Positive charged surface: 426.697	Negative charged surface: 201.553	Volume: 365.375
Hydrophobic surface: 539.608	Hydrophilic surface: 88.642

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs01874168
IBS-ZINC04011371