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MMsINC code: MMs03042165

Type: Ionized
Formula: C₂₄H₂₇N₂O+

SMILES:

O(CC)c1ccc(cc1)-c1[nH]c2c(ccc3c2cccc3)c1CCCC[NH3+]

InChI:

InChI=1/C24H26N2O/c1-2-27-19-13-10-18(11-14-19)23-21(9-5-6-16-25)22-15-12-17-7-3-4-8-20(17)24(22)26-23/h3-4,7-8,10-15,26H,2,5-6,9,16,25H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4285 kcal/mol

Physical Properties
Molecular Weight: 359.493 g/mol	logS: -6.43097	SlogP: 4.95137	Reactive groups: 0

Topological Properties
Globularity: 0.0643665	Sterimol/B1: 3.09263	Sterimol/B2: 3.94711	Sterimol/B3: 4.129
Sterimol/B4: 10.7081	Sterimol/L: 18.071

Surface and Volume Properties
Accessible surface: 691.917	Positive charged surface: 481.78	Negative charged surface: 195.862	Volume: 382.75
Hydrophobic surface: 569.744	Hydrophilic surface: 122.173

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

search links for this molecule:

Parent related molecule:

MMs03042164
PUBCHEM-ZINC03687631