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MMsINC code: MMs02322719

Type: Ionized
Formula: C₂₁H₂₇N₂O₂+

SMILES:

Oc1ccc(N(Cc2ccccc2)C(=O)C)cc1C[NH+]1CCCCC1

InChI:

InChI=1/C21H26N2O2/c1-17(24)23(15-18-8-4-2-5-9-18)20-10-11-21(25)19(14-20)16-22-12-6-3-7-13-22/h2,4-5,8-11,14,25H,3,6-7,12-13,15-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9328 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -3.4955	SlogP: 3.0469	Reactive groups: 0

Topological Properties
Globularity: 0.155476	Sterimol/B1: 2.46221	Sterimol/B2: 2.92378	Sterimol/B3: 6.33354
Sterimol/B4: 8.74171	Sterimol/L: 14.7653

Surface and Volume Properties
Accessible surface: 608.512	Positive charged surface: 433.518	Negative charged surface: 174.994	Volume: 356.375
Hydrophobic surface: 523.972	Hydrophilic surface: 84.54

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02322718
NCID-ZINC01690390