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MMsINC code: MMs02383484

Type: Ionized
Formula: C₂₂H₂₆NO₂+

SMILES:

O=C(C([NH+]1CCCCC1C)CC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H25NO2/c1-17-10-8-9-15-23(17)20(22(25)19-13-6-3-7-14-19)16-21(24)18-11-4-2-5-12-18/h2-7,11-14,17,20H,8-10,15-16H2,1H3/p+1/t17-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2 kcal/mol

Physical Properties
Molecular Weight: 336.455 g/mol	logS: -4.62582	SlogP: 2.9682	Reactive groups: 0

Topological Properties
Globularity: 0.20493	Sterimol/B1: 2.41021	Sterimol/B2: 6.07373	Sterimol/B3: 6.93008
Sterimol/B4: 7.04333	Sterimol/L: 13.3003

Surface and Volume Properties
Accessible surface: 607.162	Positive charged surface: 383.729	Negative charged surface: 223.433	Volume: 354
Hydrophobic surface: 557.579	Hydrophilic surface: 49.583

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02383483
NCID-ZINC04353010