MMsINC Database Search


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MMsINC code: MMs00259419

Type: Neutral
Formula: C₂₄H₁₉N₂O₂+

SMILES:

O=C(C[n+]1cc2c(cccc2)cc1)c1ccc(NC(=O)c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.006 kcal/mol

Physical Properties
Molecular Weight: 367.428 g/mol	logS: -5.94348	SlogP: 4.5289	Reactive groups: 0

Topological Properties
Globularity: 0.0267554	Sterimol/B1: 3.06779	Sterimol/B2: 3.73776	Sterimol/B3: 3.74534
Sterimol/B4: 4.16271	Sterimol/L: 22.5425

Surface and Volume Properties
Accessible surface: 651.255	Positive charged surface: 367.701	Negative charged surface: 272.512	Volume: 358.875
Hydrophobic surface: 562.941	Hydrophilic surface: 88.314

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.