MMsINC Database Search


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MMsINC code: MMs03405666

Type: Neutral
Formula: C₂₂H₂₆N₃O₄+

SMILES:

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

InChI:

InChI=1/C22H25N3O4/c1-14(2)13-25-17-9-7-6-8-16(17)24-20(25)12-23-22(26)15-10-18(27-3)21(29-5)19(11-15)28-4/h6-11H,1,12-13H2,2-5H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.87 kcal/mol

Physical Properties
Molecular Weight: 396.467 g/mol	logS: -4.08437	SlogP: 3.5201	Reactive groups: 0

Topological Properties
Globularity: 0.0851301	Sterimol/B1: 2.54427	Sterimol/B2: 3.48949	Sterimol/B3: 5.9302
Sterimol/B4: 7.85601	Sterimol/L: 17.1387

Surface and Volume Properties
Accessible surface: 697.328	Positive charged surface: 510.948	Negative charged surface: 186.38	Volume: 388.125
Hydrophobic surface: 552.836	Hydrophilic surface: 144.492

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.