MMsINC Database Search


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MMsINC code: MMs03840386

Type: Neutral
Formula: C₂₁H₁₇N₂O₂+

SMILES:

O(C(=O)C)c1ccc(cc1)-c1[n+]2c(cccc2)c([nH]1)-c1ccccc1

InChI:

InChI=1/C21H16N2O2/c1-15(24)25-18-12-10-17(11-13-18)21-22-20(16-7-3-2-4-8-16)19-9-5-6-14-23(19)21/h2-14H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.367 kcal/mol

Physical Properties
Molecular Weight: 329.379 g/mol	logS: -6.72678	SlogP: 4.0127	Reactive groups: 0

Topological Properties
Globularity: 0.0356035	Sterimol/B1: 2.83358	Sterimol/B2: 3.6314	Sterimol/B3: 3.91666
Sterimol/B4: 6.91631	Sterimol/L: 18.1957

Surface and Volume Properties
Accessible surface: 592.971	Positive charged surface: 348.407	Negative charged surface: 244.564	Volume: 322.25
Hydrophobic surface: 503.229	Hydrophilic surface: 89.742

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.