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MMsINC code: MMs01039334

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.925 kcal/mol

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

Topological Properties
Globularity: 0.1961	Sterimol/B1: 3.36351	Sterimol/B2: 4.23117	Sterimol/B3: 4.26674
Sterimol/B4: 8.68527	Sterimol/L: 14.0042

Surface and Volume Properties
Accessible surface: 617.434	Positive charged surface: 448.077	Negative charged surface: 169.357	Volume: 367.625
Hydrophobic surface: 551.841	Hydrophilic surface: 65.593

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:

MMs01039333
CHEMDIV-ZINC06811619