MMsINC Database Search


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MMsINC code: MMs03409392

Type: Neutral
Formula: C₂₁H₂₆N₃O₄+

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCc1[n+](c2c([nH]1)cccc2)C(C)C

InChI:

InChI=1/C21H25N3O4/c1-13(2)24-16-9-7-6-8-15(16)23-19(24)12-22-21(25)14-10-17(26-3)20(28-5)18(11-14)27-4/h6-11,13H,12H2,1-5H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.373 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -4.22561	SlogP: 3.354	Reactive groups: 0

Topological Properties
Globularity: 0.108647	Sterimol/B1: 2.44734	Sterimol/B2: 4.34691	Sterimol/B3: 5.92087
Sterimol/B4: 7.03071	Sterimol/L: 17.1118

Surface and Volume Properties
Accessible surface: 670.543	Positive charged surface: 500.885	Negative charged surface: 169.658	Volume: 375
Hydrophobic surface: 526.638	Hydrophilic surface: 143.905

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.