MMsINC Database Search


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MMsINC code: MMs03882165

Type: Neutral
Formula: C₂₃H₁₈N₄

SMILES:

n1ccccc1/C(=N/c1ccccc1)/N\N=C\c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H18N4/c1-2-10-21(11-3-1)26-23(22-12-6-7-15-24-22)27-25-17-18-13-14-19-8-4-5-9-20(19)16-18/h1-17H,(H,26,27)/b25-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.739 kcal/mol

Physical Properties
Molecular Weight: 350.425 g/mol	logS: -6.22944	SlogP: 4.9368	Reactive groups: 0

Topological Properties
Globularity: 0.0227479	Sterimol/B1: 2.5157	Sterimol/B2: 3.28404	Sterimol/B3: 3.46351
Sterimol/B4: 10.7338	Sterimol/L: 17.2128

Surface and Volume Properties
Accessible surface: 630.389	Positive charged surface: 362.497	Negative charged surface: 257.936	Volume: 354.875
Hydrophobic surface: 581.847	Hydrophilic surface: 48.542

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.