MMsINC Database Search


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MMsINC code: MMs00436882

Type: Neutral
Formula: C₁₉H₁₈N₃O₃+

SMILES:

O(CC)c1ccc(cc1)C1C(C#N)C(=O)NC(=O)C1[n+]1ccccc1

InChI:

InChI=1/C19H17N3O3/c1-2-25-14-8-6-13(7-9-14)16-15(12-20)18(23)21-19(24)17(16)22-10-4-3-5-11-22/h3-11,15-17H,2H2,1H3/p+1/t15-,16+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4134 kcal/mol

Physical Properties
Molecular Weight: 336.371 g/mol	logS: -2.92045	SlogP: 1.58938	Reactive groups: 0

Topological Properties
Globularity: 0.133486	Sterimol/B1: 3.54739	Sterimol/B2: 4.2609	Sterimol/B3: 5.75303
Sterimol/B4: 6.26382	Sterimol/L: 14.5811

Surface and Volume Properties
Accessible surface: 561.515	Positive charged surface: 337.081	Negative charged surface: 224.434	Volume: 316.875
Hydrophobic surface: 359.9	Hydrophilic surface: 201.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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.