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MMsINC code: MMs03041347

Type: Ionized
Formula: C₂₄H₃₃N₂O+

SMILES:

O(CC)c1ccccc1-c1[nH]c2c(cc(cc2)CCCC)c1CCCC[NH3+]

InChI:

InChI=1/C24H32N2O/c1-3-5-10-18-14-15-22-21(17-18)19(11-8-9-16-25)24(26-22)20-12-6-7-13-23(20)27-4-2/h6-7,12-15,17,26H,3-5,8-11,16,25H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3576 kcal/mol

Physical Properties
Molecular Weight: 365.541 g/mol	logS: -6.57267	SlogP: 5.14074	Reactive groups: 0

Topological Properties
Globularity: 0.160361	Sterimol/B1: 5.03594	Sterimol/B2: 5.8224	Sterimol/B3: 6.24097
Sterimol/B4: 7.07243	Sterimol/L: 17.8953

Surface and Volume Properties
Accessible surface: 737.456	Positive charged surface: 557.744	Negative charged surface: 176.087	Volume: 405.625
Hydrophobic surface: 590.8	Hydrophilic surface: 146.656

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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs03041346
PUBCHEM-ZINC03685970