MMsINC Database Search


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MMsINC code: MMs03342112

Type: Neutral
Formula: C₂₆H₂₃N₂O₃+

SMILES:

O(C)c1cc(ccc1OC)-c1nc[n+](cc1)CC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C26H23N2O3/c1-30-25-13-12-22(16-26(25)31-2)23-14-15-28(18-27-23)17-24(29)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-16,18H,17H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.608 kcal/mol

Physical Properties
Molecular Weight: 411.481 g/mol	logS: -7.17893	SlogP: 4.8696	Reactive groups: 0

Topological Properties
Globularity: 0.0314533	Sterimol/B1: 2.58931	Sterimol/B2: 3.0707	Sterimol/B3: 4.16127
Sterimol/B4: 7.09932	Sterimol/L: 24.6286

Surface and Volume Properties
Accessible surface: 730.317	Positive charged surface: 467.511	Negative charged surface: 246.04	Volume: 408.75
Hydrophobic surface: 632.872	Hydrophilic surface: 97.445

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.