MMsINC Database Search


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MMsINC code: MMs02909729

Type: Neutral
Formula: C₂₃H₂₁N₂O₃+

SMILES:

O1CCOc2c1cc(NC(=O)C[n+]1ccc(cc1)\C=C\c1ccccc1)cc2

InChI:

InChI=1/C23H20N2O3/c26-23(24-20-8-9-21-22(16-20)28-15-14-27-21)17-25-12-10-19(11-13-25)7-6-18-4-2-1-3-5-18/h1-13,16H,14-15,17H2/p+1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.58 kcal/mol

Physical Properties
Molecular Weight: 373.432 g/mol	logS: -5.11657	SlogP: 3.8208	Reactive groups: 0

Topological Properties
Globularity: 0.0417937	Sterimol/B1: 2.75027	Sterimol/B2: 3.54846	Sterimol/B3: 4.05834
Sterimol/B4: 6.32329	Sterimol/L: 22.297

Surface and Volume Properties
Accessible surface: 682.072	Positive charged surface: 445.542	Negative charged surface: 236.53	Volume: 364.125
Hydrophobic surface: 590.979	Hydrophilic surface: 91.093

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.