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MMsINC code: MMs00451025

Type: Ionized
Formula: C₂₁H₂₈N₃O₃+

SMILES:

O(C(=O)C1CC[NH+](CC1)CC(=O)N1CCc2[nH]c3c(c2C1)cccc3)CC

InChI:

InChI=1/C21H27N3O3/c1-2-27-21(26)15-7-10-23(11-8-15)14-20(25)24-12-9-19-17(13-24)16-5-3-4-6-18(16)22-19/h3-6,15,22H,2,7-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7621 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -2.96945	SlogP: 1.17697	Reactive groups: 0

Topological Properties
Globularity: 0.044655	Sterimol/B1: 2.99878	Sterimol/B2: 4.40365	Sterimol/B3: 4.46843
Sterimol/B4: 4.98933	Sterimol/L: 21.6682

Surface and Volume Properties
Accessible surface: 674.033	Positive charged surface: 498.767	Negative charged surface: 170.388	Volume: 372.25
Hydrophobic surface: 540.382	Hydrophilic surface: 133.651

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

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Parent related molecule:

MMs00451024
AURORAFEINCHEMIE-ZINC02126368