MMsINC Database Search


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MMsINC code: MMs03249879

Type: Ionized
Formula: C₂₄H₂₈N₃O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)\C=C\c1c2c(n(c1)CN1CC[NH+](CC1)C)cccc2

InChI:

InChI=1/C24H27N3O2/c1-25-13-15-26(16-14-25)18-27-17-20(22-5-3-4-6-23(22)27)9-12-24(28)19-7-10-21(29-2)11-8-19/h3-12,17H,13-16,18H2,1-2H3/p+1/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.023 kcal/mol

Physical Properties
Molecular Weight: 390.507 g/mol	logS: -3.82353	SlogP: 2.6002	Reactive groups: 1

Topological Properties
Globularity: 0.0581948	Sterimol/B1: 2.2463	Sterimol/B2: 2.32805	Sterimol/B3: 5.7188
Sterimol/B4: 11.4373	Sterimol/L: 17.5361

Surface and Volume Properties
Accessible surface: 715.799	Positive charged surface: 509.337	Negative charged surface: 201.908	Volume: 402.625
Hydrophobic surface: 610.412	Hydrophilic surface: 105.387

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03249878
PUBCHEM-ZINC05370167