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MMsINC code: MMs01039338

Type: Ionized
Formula: C₂₂H₃₀NO₂+

SMILES:

O1CC[NH+](CC1)CC(C(O)(CCC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H29NO2/c1-2-13-22(24,20-11-7-4-8-12-20)21(19-9-5-3-6-10-19)18-23-14-16-25-17-15-23/h3-12,21,24H,2,13-18H2,1H3/p+1/t21-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.099 kcal/mol

Physical Properties
Molecular Weight: 340.487 g/mol	logS: -4.06901	SlogP: 2.6847	Reactive groups: 0

Topological Properties
Globularity: 0.202011	Sterimol/B1: 2.14359	Sterimol/B2: 4.253	Sterimol/B3: 4.48574
Sterimol/B4: 10.439	Sterimol/L: 13.9676

Surface and Volume Properties
Accessible surface: 607.523	Positive charged surface: 450.794	Negative charged surface: 156.729	Volume: 367.5
Hydrophobic surface: 542.462	Hydrophilic surface: 65.061

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

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Parent related molecule:

MMs01039337
CHEMDIV-ZINC06811621