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MMsINC code: MMs02697853

Type: Ionized
Formula: C₂₂H₂₃N₂O+

SMILES:

O=C(Nc1ccc(cc1)C[NH+]1CCCC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H22N2O/c25-22(20-10-9-18-5-1-2-6-19(18)15-20)23-21-11-7-17(8-12-21)16-24-13-3-4-14-24/h1-2,5-12,15H,3-4,13-14,16H2,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.455 kcal/mol

Physical Properties
Molecular Weight: 331.439 g/mol	logS: -5.63219	SlogP: 3.5372	Reactive groups: 0

Topological Properties
Globularity: 0.0346682	Sterimol/B1: 3.80445	Sterimol/B2: 3.93373	Sterimol/B3: 3.98854
Sterimol/B4: 4.38002	Sterimol/L: 20.9549

Surface and Volume Properties
Accessible surface: 630.797	Positive charged surface: 405.53	Negative charged surface: 214.753	Volume: 348.125
Hydrophobic surface: 565.134	Hydrophilic surface: 65.663

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs02697852
PUBCHEM-ZINC00514876