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MMsINC code: MMs03067065

Type: Ionized
Formula: C₂₂H₂₉N₂O+

SMILES:

O(CC)c1ccc(cc1)-c1[nH]c2c(cc(cc2C)C)c1CCCC[NH3+]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6063 kcal/mol

Physical Properties
Molecular Weight: 337.487 g/mol	logS: -5.18748	SlogP: 4.41501	Reactive groups: 0

Topological Properties
Globularity: 0.0654754	Sterimol/B1: 3.24199	Sterimol/B2: 4.00579	Sterimol/B3: 5.71632
Sterimol/B4: 8.9352	Sterimol/L: 18.2645

Surface and Volume Properties
Accessible surface: 689.107	Positive charged surface: 504.193	Negative charged surface: 180.515	Volume: 367.25
Hydrophobic surface: 566.177	Hydrophilic surface: 122.93

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:

MMs03067064
PUBCHEM-ZINC03741693