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MMsINC code: MMs00780756

Type: Ionized
Formula: C₂₄H₃₃N₂O₃+

SMILES:

O(CC)c1ccc(cc1)C[NH+]1CCC(CC1)C(=O)N(Cc1ccccc1)CCO

InChI:

InChI=1/C24H32N2O3/c1-2-29-23-10-8-21(9-11-23)18-25-14-12-22(13-15-25)24(28)26(16-17-27)19-20-6-4-3-5-7-20/h3-11,22,27H,2,12-19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1246 kcal/mol

Physical Properties
Molecular Weight: 397.539 g/mol	logS: -3.55033	SlogP: 2.4341	Reactive groups: 0

Topological Properties
Globularity: 0.0500589	Sterimol/B1: 2.81522	Sterimol/B2: 4.12819	Sterimol/B3: 5.27755
Sterimol/B4: 6.75251	Sterimol/L: 22.0051

Surface and Volume Properties
Accessible surface: 728.289	Positive charged surface: 530.611	Negative charged surface: 197.678	Volume: 418.5
Hydrophobic surface: 615.311	Hydrophilic surface: 112.978

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: 1

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Parent related molecule:

MMs00780755
CHEMBRIDGE-ZINC04725533