MMsINC Database Search


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MMsINC code: MMs02200905

Type: Neutral
Formula: C₂₄H₁₉N₂O₂+

SMILES:

O=C(C[n+]1c2c(cccc2)ccc1)c1ccc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C24H18N2O2/c27-23(17-26-16-6-10-18-7-4-5-11-22(18)26)19-12-14-21(15-13-19)25-24(28)20-8-2-1-3-9-20/h1-16H,17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.231 kcal/mol

Physical Properties
Molecular Weight: 367.428 g/mol	logS: -5.91228	SlogP: 4.5289	Reactive groups: 0

Topological Properties
Globularity: 0.040478	Sterimol/B1: 3.64478	Sterimol/B2: 3.71203	Sterimol/B3: 4.74623
Sterimol/B4: 5.04211	Sterimol/L: 20.8075

Surface and Volume Properties
Accessible surface: 643.64	Positive charged surface: 353.433	Negative charged surface: 285.352	Volume: 359.75
Hydrophobic surface: 563.202	Hydrophilic surface: 80.438

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.