MMsINC Database Search


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MMsINC code: MMs00555478

Type: Neutral
Formula: C₂₂H₁₅N₃

SMILES:

n1c2c(nc/3c1-c1c(cccc1)\C\3=N/c1ccccc1)cccc2C

InChI:

InChI=1/C22H15N3/c1-14-8-7-13-18-19(14)25-21-17-12-6-5-11-16(17)20(22(21)24-18)23-15-9-3-2-4-10-15/h2-13H,1H3/b23-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.588 kcal/mol

Physical Properties
Molecular Weight: 321.383 g/mol	logS: -5.73859	SlogP: 5.08772	Reactive groups: 0

Topological Properties
Globularity: 0.0384277	Sterimol/B1: 2.67573	Sterimol/B2: 3.22832	Sterimol/B3: 4.43413
Sterimol/B4: 9.77503	Sterimol/L: 13.4822

Surface and Volume Properties
Accessible surface: 557.981	Positive charged surface: 314.984	Negative charged surface: 236.589	Volume: 316.375
Hydrophobic surface: 508.591	Hydrophilic surface: 49.39

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.