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MMsINC code: MMs03041969

Type: Ionized
Formula: C₂₂H₂₉N₂O+

SMILES:

O(CC)c1cc2c([nH]c(-c3cc(cc(c3)C)C)c2CCCC[NH3+])cc1

InChI:

InChI=1/C22H28N2O/c1-4-25-18-8-9-21-20(14-18)19(7-5-6-10-23)22(24-21)17-12-15(2)11-16(3)13-17/h8-9,11-14,24H,4-7,10,23H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8377 kcal/mol

Physical Properties
Molecular Weight: 337.487 g/mol	logS: -5.50093	SlogP: 4.41501	Reactive groups: 0

Topological Properties
Globularity: 0.116855	Sterimol/B1: 4.56924	Sterimol/B2: 4.96063	Sterimol/B3: 5.55197
Sterimol/B4: 7.10842	Sterimol/L: 17.3598

Surface and Volume Properties
Accessible surface: 683.987	Positive charged surface: 509.745	Negative charged surface: 169.946	Volume: 367.125
Hydrophobic surface: 552.17	Hydrophilic surface: 131.817

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:

MMs03041968
PUBCHEM-ZINC03687344