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MMsINC code: MMs03041949

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

O(CC)c1cc2c([nH]c(-c3ccccc3)c2CCCC[NH3+])cc1

InChI:

InChI=1/C20H24N2O/c1-2-23-16-11-12-19-18(14-16)17(10-6-7-13-21)20(22-19)15-8-4-3-5-9-15/h3-5,8-9,11-12,14,22H,2,6-7,10,13,21H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7428 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -4.55309	SlogP: 3.79817	Reactive groups: 0

Topological Properties
Globularity: 0.0673266	Sterimol/B1: 3.54338	Sterimol/B2: 3.74409	Sterimol/B3: 5.30678
Sterimol/B4: 6.50824	Sterimol/L: 16.777

Surface and Volume Properties
Accessible surface: 629.084	Positive charged surface: 457.554	Negative charged surface: 166.142	Volume: 331.75
Hydrophobic surface: 496.69	Hydrophilic surface: 132.394

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:

MMs03041948
PUBCHEM-ZINC03687313