MMsINC Database Search


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MMsINC code: MMs03413164

Type: Neutral
Formula: C₂₃H₂₄N₃O₄+

SMILES:

o1c2nc[n+](CCCO)c(N)c2c(c1-c1ccc(OC)cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C23H23N3O4/c1-28-17-8-4-15(5-9-17)19-20-22(24)26(12-3-13-27)14-25-23(20)30-21(19)16-6-10-18(29-2)11-7-16/h4-11,14,24,27H,3,12-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.515 kcal/mol

Physical Properties
Molecular Weight: 406.462 g/mol	logS: -7.32088	SlogP: 3.6975	Reactive groups: 0

Topological Properties
Globularity: 0.0617829	Sterimol/B1: 2.47204	Sterimol/B2: 3.62507	Sterimol/B3: 4.17578
Sterimol/B4: 10.7156	Sterimol/L: 19.1504

Surface and Volume Properties
Accessible surface: 686.498	Positive charged surface: 520.33	Negative charged surface: 161.202	Volume: 388.5
Hydrophobic surface: 512.315	Hydrophilic surface: 174.183

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.