MMsINC Database Search


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MMsINC code: MMs03536272

Type: Neutral
Formula: C₂₁H₂₄N₃O₄+

SMILES:

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

InChI:

InChI=1/C21H23N3O4/c1-5-10-24-16-9-7-6-8-15(16)23-19(24)13-22-21(25)14-11-17(26-2)20(28-4)18(12-14)27-3/h5-9,11-12H,1,10,13H2,2-4H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.094 kcal/mol

Physical Properties
Molecular Weight: 382.44 g/mol	logS: -4.06742	SlogP: 3.13	Reactive groups: 0

Topological Properties
Globularity: 0.122949	Sterimol/B1: 2.26534	Sterimol/B2: 4.91249	Sterimol/B3: 5.32804
Sterimol/B4: 8.17561	Sterimol/L: 17.2194

Surface and Volume Properties
Accessible surface: 666.183	Positive charged surface: 489.289	Negative charged surface: 176.894	Volume: 373.625
Hydrophobic surface: 506.956	Hydrophilic surface: 159.227

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.