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MMsINC code: MMs03892215

Type: Ionized
Formula: C₂₂H₂₅N₂O+

SMILES:

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

InChI:

InChI=1/C22H24N2O/c1-3-24(4-2)16-17-9-13-21(14-10-17)23-22(25)20-12-11-18-7-5-6-8-19(18)15-20/h5-15H,3-4,16H2,1-2H3,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9491 kcal/mol

Physical Properties
Molecular Weight: 333.455 g/mol	logS: -5.73423	SlogP: 3.7832	Reactive groups: 0

Topological Properties
Globularity: 0.0511768	Sterimol/B1: 2.25522	Sterimol/B2: 3.34596	Sterimol/B3: 5.20157
Sterimol/B4: 6.62545	Sterimol/L: 20.0371

Surface and Volume Properties
Accessible surface: 644.923	Positive charged surface: 405.301	Negative charged surface: 228.794	Volume: 357.25
Hydrophobic surface: 545.738	Hydrophilic surface: 99.185

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:

MMs03892214
PUBCHEM-ZINC06891369