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MMsINC code: MMs01409237

Type: Ionized
Formula: C₂₂H₂₈NO₂+

SMILES:

O(CC)c1ccc(cc1)C(=O)C([NH+]1CCCCC1)Cc1ccccc1

InChI:

InChI=1/C22H27NO2/c1-2-25-20-13-11-19(12-14-20)22(24)21(23-15-7-4-8-16-23)17-18-9-5-3-6-10-18/h3,5-6,9-14,21H,2,4,7-8,15-17H2,1H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7344 kcal/mol

Physical Properties
Molecular Weight: 338.471 g/mol	logS: -4.5244	SlogP: 2.94807	Reactive groups: 0

Topological Properties
Globularity: 0.0874918	Sterimol/B1: 3.90737	Sterimol/B2: 3.97384	Sterimol/B3: 5.33206
Sterimol/B4: 6.00177	Sterimol/L: 17.1496

Surface and Volume Properties
Accessible surface: 629.183	Positive charged surface: 432.609	Negative charged surface: 196.575	Volume: 363.5
Hydrophobic surface: 571.478	Hydrophilic surface: 57.705

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01409236
ENAMINE-ZINC03384311