MMsINC Database Search


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MMsINC code: MMs03703867

Type: Neutral
Formula: C₂₁H₁₉N₄O+

SMILES:

O=C(NCc1ccccc1)C[n+]1c2c([nH]c1-c1ncccc1)cccc2

InChI:

InChI=1/C21H18N4O/c26-20(23-14-16-8-2-1-3-9-16)15-25-19-12-5-4-10-17(19)24-21(25)18-11-6-7-13-22-18/h1-13H,14-15H2,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2982 kcal/mol

Physical Properties
Molecular Weight: 343.41 g/mol	logS: -5.01099	SlogP: 3.3666	Reactive groups: 0

Topological Properties
Globularity: 0.0485135	Sterimol/B1: 3.03828	Sterimol/B2: 3.55754	Sterimol/B3: 5.76642
Sterimol/B4: 7.65716	Sterimol/L: 16.5622

Surface and Volume Properties
Accessible surface: 621.583	Positive charged surface: 385.863	Negative charged surface: 235.72	Volume: 336.5
Hydrophobic surface: 531.41	Hydrophilic surface: 90.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.