MMsINC Database Search


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MMsINC code: MMs00260238

Type: Neutral
Formula: C₂₃H₂₁N₂O₄+

SMILES:

O(C(=O)c1ccc[n+](c1)CC(=O)c1ccc(NC(=O)c2ccccc2)cc1)CC

InChI:

InChI=1/C23H20N2O4/c1-2-29-23(28)19-9-6-14-25(15-19)16-21(26)17-10-12-20(13-11-17)24-22(27)18-7-4-3-5-8-18/h3-15H,2,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.167 kcal/mol

Physical Properties
Molecular Weight: 389.431 g/mol	logS: -4.77454	SlogP: 3.5524	Reactive groups: 0

Topological Properties
Globularity: 0.023075	Sterimol/B1: 2.51241	Sterimol/B2: 3.31942	Sterimol/B3: 3.65939
Sterimol/B4: 6.55981	Sterimol/L: 23.7863

Surface and Volume Properties
Accessible surface: 702.712	Positive charged surface: 430.08	Negative charged surface: 272.632	Volume: 373.875
Hydrophobic surface: 548.942	Hydrophilic surface: 153.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.