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MMsINC code: MMs00452017

Type: Ionized
Formula: C₂₂H₃₈NO₂+

SMILES:

O(CCCCC)c1ccc(cc1)C(O)(CC[NH+](C)C)C1CCCCC1

InChI:

InChI=1/C22H37NO2/c1-4-5-9-18-25-21-14-12-20(13-15-21)22(24,16-17-23(2)3)19-10-7-6-8-11-19/h12-15,19,24H,4-11,16-18H2,1-3H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2513 kcal/mol

Physical Properties
Molecular Weight: 348.551 g/mol	logS: -5.01534	SlogP: 3.8696	Reactive groups: 0

Topological Properties
Globularity: 0.0718436	Sterimol/B1: 2.88688	Sterimol/B2: 5.40012	Sterimol/B3: 6.14861
Sterimol/B4: 7.49643	Sterimol/L: 18.9392

Surface and Volume Properties
Accessible surface: 702.157	Positive charged surface: 588.02	Negative charged surface: 114.137	Volume: 395.625
Hydrophobic surface: 600.921	Hydrophilic surface: 101.236

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

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:

MMs00452016
AURORAFEINCHEMIE-ZINC02193326