MMsINC Database Search


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MMsINC code: MMs00356363

Type: Ionized
Formula: C₂₃H₃₁N₂O₄+

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N1CC[NH+](CC1)Cc1ccc(cc1)CC

InChI:

InChI=1/C23H30N2O4/c1-5-17-6-8-18(9-7-17)16-24-10-12-25(13-11-24)23(26)19-14-20(27-2)22(29-4)21(15-19)28-3/h6-9,14-15H,5,10-13,16H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.447 kcal/mol

Physical Properties
Molecular Weight: 399.511 g/mol	logS: -4.35554	SlogP: 2.08207	Reactive groups: 0

Topological Properties
Globularity: 0.124253	Sterimol/B1: 3.53082	Sterimol/B2: 4.4167	Sterimol/B3: 5.74029
Sterimol/B4: 6.89437	Sterimol/L: 19.3356

Surface and Volume Properties
Accessible surface: 729.542	Positive charged surface: 585.371	Negative charged surface: 144.171	Volume: 410.875
Hydrophobic surface: 633.245	Hydrophilic surface: 96.297

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00356362
ASINEX-ZINC04614759