MMsINC Database Search


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MMsINC code: MMs02336438

Type: Neutral
Formula: C₂₃H₁₉N₂O₃+

SMILES:

O(C(=O)C(=O)c1c2c([nH]c1-c1ccc[n+](c1)Cc1ccccc1)cccc2)C

InChI:

InChI=1/C23H18N2O3/c1-28-23(27)22(26)20-18-11-5-6-12-19(18)24-21(20)17-10-7-13-25(15-17)14-16-8-3-2-4-9-16/h2-13,15H,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.613 kcal/mol

Physical Properties
Molecular Weight: 371.416 g/mol	logS: -5.16242	SlogP: 3.7928	Reactive groups: 0

Topological Properties
Globularity: 0.0761883	Sterimol/B1: 2.40248	Sterimol/B2: 2.47711	Sterimol/B3: 5.15291
Sterimol/B4: 10.6643	Sterimol/L: 16.0854

Surface and Volume Properties
Accessible surface: 650.703	Positive charged surface: 393.882	Negative charged surface: 251.964	Volume: 359.25
Hydrophobic surface: 541.405	Hydrophilic surface: 109.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.