MMsINC Database Search


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MMsINC code: MMs00614490

Type: Neutral
Formula: C₂₀H₁₈N₃O₃+

SMILES:

Oc1cc(O)ccc1\C=N\NC(=O)c1cc[n+](cc1)Cc1ccccc1

InChI:

InChI=1/C20H17N3O3/c24-18-7-6-17(19(25)12-18)13-21-22-20(26)16-8-10-23(11-9-16)14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,24,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.249 kcal/mol

Physical Properties
Molecular Weight: 348.382 g/mol	logS: -3.19363	SlogP: 2.4639	Reactive groups: 0

Topological Properties
Globularity: 0.044134	Sterimol/B1: 2.3571	Sterimol/B2: 3.42545	Sterimol/B3: 5.50362
Sterimol/B4: 5.75039	Sterimol/L: 19.9159

Surface and Volume Properties
Accessible surface: 629.769	Positive charged surface: 395.452	Negative charged surface: 234.316	Volume: 333.875
Hydrophobic surface: 439.923	Hydrophilic surface: 189.846

Pharmacophoric Properties
Hydrogen bond donors: 3	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.