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MMsINC code: MMs01931795

Type: Ionized
Formula: C₂₁H₂₈NO₂+

SMILES:

O(CC)c1ccc(cc1)C(O)C(C[NH+]1CCCC1)c1ccccc1

InChI:

InChI=1/C21H27NO2/c1-2-24-19-12-10-18(11-13-19)21(23)20(16-22-14-6-7-15-22)17-8-4-3-5-9-17/h3-5,8-13,20-21,23H,2,6-7,14-16H2,1H3/p+1/t20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9638 kcal/mol

Physical Properties
Molecular Weight: 326.46 g/mol	logS: -3.6633	SlogP: 2.6767	Reactive groups: 0

Topological Properties
Globularity: 0.113566	Sterimol/B1: 3.7442	Sterimol/B2: 4.14901	Sterimol/B3: 5.1629
Sterimol/B4: 5.90146	Sterimol/L: 17.3496

Surface and Volume Properties
Accessible surface: 621.721	Positive charged surface: 448.858	Negative charged surface: 172.862	Volume: 353.5
Hydrophobic surface: 544.37	Hydrophilic surface: 77.351

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:

MMs01931794
IBS-ZINC05215500