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MMsINC code: MMs03041999

Type: Ionized
Formula: C₂₄H₃₃N₂O₃+

SMILES:

O(CC)c1cc(ccc1OCC)-c1[nH]c2c(cc(OCC)cc2)c1CCCC[NH3+]

InChI:

InChI=1/C24H32N2O3/c1-4-27-18-11-12-21-20(16-18)19(9-7-8-14-25)24(26-21)17-10-13-22(28-5-2)23(15-17)29-6-3/h10-13,15-16,26H,4-9,14,25H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8882 kcal/mol

Physical Properties
Molecular Weight: 397.539 g/mol	logS: -5.30827	SlogP: 4.59557	Reactive groups: 0

Topological Properties
Globularity: 0.141411	Sterimol/B1: 4.81214	Sterimol/B2: 4.81328	Sterimol/B3: 5.78892
Sterimol/B4: 8.03832	Sterimol/L: 20.466

Surface and Volume Properties
Accessible surface: 779.49	Positive charged surface: 603.58	Negative charged surface: 171.858	Volume: 422.625
Hydrophobic surface: 596.465	Hydrophilic surface: 183.025

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Parent related molecule:

MMs03041998
PUBCHEM-ZINC03687369