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MMsINC code: MMs00811219

Type: Ionized
Formula: C₂₃H₃₂NO₂+

SMILES:

O1C(C[NH+](CC1C)CCOc1ccc(cc1)C(C)(C)c1ccccc1)C

InChI:

InChI=1/C23H31NO2/c1-18-16-24(17-19(2)26-18)14-15-25-22-12-10-21(11-13-22)23(3,4)20-8-6-5-7-9-20/h5-13,18-19H,14-17H2,1-4H3/p+1/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.617 kcal/mol

Physical Properties
Molecular Weight: 354.514 g/mol	logS: -5.40148	SlogP: 3.0834	Reactive groups: 0

Topological Properties
Globularity: 0.0848822	Sterimol/B1: 3.72265	Sterimol/B2: 3.74827	Sterimol/B3: 4.21996
Sterimol/B4: 7.25681	Sterimol/L: 16.5372

Surface and Volume Properties
Accessible surface: 656.492	Positive charged surface: 475.028	Negative charged surface: 181.463	Volume: 388.5
Hydrophobic surface: 564.259	Hydrophilic surface: 92.233

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00811218
CHEMBRIDGE-ZINC04914801