MMsINC Database Search


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MMsINC code: MMs03341585

Type: Neutral
Formula: C₂₁H₂₁N₂O₄+

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1nc[n+](cc1)CC(=O)c1ccccc1

InChI:

InChI=1/C21H21N2O4/c1-25-19-11-16(12-20(26-2)21(19)27-3)17-9-10-23(14-22-17)13-18(24)15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.88 kcal/mol

Physical Properties
Molecular Weight: 365.409 g/mol	logS: -4.80293	SlogP: 3.2112	Reactive groups: 0

Topological Properties
Globularity: 0.0475405	Sterimol/B1: 2.36523	Sterimol/B2: 2.88316	Sterimol/B3: 4.53963
Sterimol/B4: 9.49123	Sterimol/L: 20.2476

Surface and Volume Properties
Accessible surface: 659.849	Positive charged surface: 485.985	Negative charged surface: 167.612	Volume: 353.375
Hydrophobic surface: 561.471	Hydrophilic surface: 98.378

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules: no related molecules available.