MMsINC Database Search


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MMsINC code: MMs00396343

Type: Ionized
Formula: C₂₁H₂₆N₃O₆+

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N1CC[NH+](CC1)Cc1cc([N+](=O)[O-])cc
c1

InChI:

InChI=1/C21H25N3O6/c1-28-18-12-16(13-19(29-2)20(18)30-3)21(25)23-9-7-22(8-10-23)14-15-5-4-6-17(11-15)24(26)27/h4-6,11-13H,7-10,14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.442 kcal/mol

Physical Properties
Molecular Weight: 416.454 g/mol	logS: -4.15663	SlogP: 1.4279	Reactive groups: 0

Topological Properties
Globularity: 0.133776	Sterimol/B1: 2.47167	Sterimol/B2: 4.23908	Sterimol/B3: 5.97615
Sterimol/B4: 8.69706	Sterimol/L: 18.6237

Surface and Volume Properties
Accessible surface: 700.681	Positive charged surface: 507.262	Negative charged surface: 193.419	Volume: 393.75
Hydrophobic surface: 545.818	Hydrophilic surface: 154.863

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:

MMs00396342
ASINEX-ZINC04892361