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MMsINC code: MMs03042619

Type: Ionized
Formula: C₂₄H₃₃N₂O₂+

SMILES:

O(CC)c1cc(ccc1OCC)-c1[nH]c2c(c1CCCC[NH3+])c(cc(c2)C)C

InChI:

InChI=1/C24H32N2O2/c1-5-27-21-11-10-18(15-22(21)28-6-2)24-19(9-7-8-12-25)23-17(4)13-16(3)14-20(23)26-24/h10-11,13-15,26H,5-9,12,25H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1096 kcal/mol

Physical Properties
Molecular Weight: 381.54 g/mol	logS: -5.87852	SlogP: 4.81371	Reactive groups: 0

Topological Properties
Globularity: 0.189645	Sterimol/B1: 2.58508	Sterimol/B2: 6.23833	Sterimol/B3: 8.09166
Sterimol/B4: 8.18493	Sterimol/L: 17.3364

Surface and Volume Properties
Accessible surface: 752.64	Positive charged surface: 571.261	Negative charged surface: 176.096	Volume: 412.375
Hydrophobic surface: 598.128	Hydrophilic surface: 154.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03042618
PUBCHEM-ZINC03688268