MMsINC Database Search


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MMsINC code: MMs00360760

Type: Neutral
Formula: C₂₃H₁₉N₄O₂+

SMILES:

O=C(C[n+]1cc(ccc1)C(=O)N\N=C\c1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C23H18N4O2/c28-22(17-7-2-1-3-8-17)16-27-12-6-9-18(15-27)23(29)26-25-14-19-13-24-21-11-5-4-10-20(19)21/h1-15H,16H2,(H-,24,25,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.806 kcal/mol

Physical Properties
Molecular Weight: 383.431 g/mol	logS: -4.53878	SlogP: 3.3686	Reactive groups: 0

Topological Properties
Globularity: 0.026021	Sterimol/B1: 3.41041	Sterimol/B2: 3.60688	Sterimol/B3: 3.66751
Sterimol/B4: 8.23357	Sterimol/L: 20.8167

Surface and Volume Properties
Accessible surface: 686.866	Positive charged surface: 391.386	Negative charged surface: 289.503	Volume: 369.75
Hydrophobic surface: 511.335	Hydrophilic surface: 175.531

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.