MMsINC Database Search


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MMsINC code: MMs02200511

Type: Neutral
Formula: C₂₅H₂₀N₃O₃+

SMILES:

Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1cc[n+](cc1)CC(=O)c1ccccc1

InChI:

InChI=1/C25H19N3O3/c29-23-11-10-18-6-4-5-9-21(18)22(23)16-26-27-25(31)20-12-14-28(15-13-20)17-24(30)19-7-2-1-3-8-19/h1-16,31H,17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.186 kcal/mol

Physical Properties
Molecular Weight: 410.453 g/mol	logS: -5.76481	SlogP: 3.7461	Reactive groups: 0

Topological Properties
Globularity: 0.0210631	Sterimol/B1: 3.58906	Sterimol/B2: 3.70598	Sterimol/B3: 4.33186
Sterimol/B4: 5.89472	Sterimol/L: 23.241

Surface and Volume Properties
Accessible surface: 718.227	Positive charged surface: 416.56	Negative charged surface: 290.058	Volume: 395.25
Hydrophobic surface: 558.281	Hydrophilic surface: 159.946

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.