MMsINC Database Search


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MMsINC code: MMs01620177

Type: Neutral
Formula: C₂₃H₁₇N₄O+

SMILES:

o1cccc1\C=C\c1[n+](c2c(n1-c1ncccc1)cccc2)-c1ncccc1

InChI:

InChI=1/C23H17N4O/c1-2-10-20-19(9-1)26(21-11-3-5-15-24-21)23(14-13-18-8-7-17-28-18)27(20)22-12-4-6-16-25-22/h1-17H/q+1/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.01 kcal/mol

Physical Properties
Molecular Weight: 365.416 g/mol	logS: -5.15284	SlogP: 4.4606	Reactive groups: 0

Topological Properties
Globularity: 0.0596908	Sterimol/B1: 3.20607	Sterimol/B2: 3.44801	Sterimol/B3: 3.98414
Sterimol/B4: 9.46836	Sterimol/L: 13.7302

Surface and Volume Properties
Accessible surface: 616.53	Positive charged surface: 356.655	Negative charged surface: 259.874	Volume: 354.5
Hydrophobic surface: 575.337	Hydrophilic surface: 41.193

Pharmacophoric Properties
Hydrogen bond donors: 0	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.