MMsINC Database Search


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MMsINC code: MMs01334010

Type: Neutral
Formula: C₂₂H₁₇N₃

SMILES:

n1c2c(cc(cc2)\C=N\c2ccc(Nc3ccccc3)cc2)ccc1

InChI:

InChI=1/C22H17N3/c1-2-6-20(7-3-1)25-21-11-9-19(10-12-21)24-16-17-8-13-22-18(15-17)5-4-14-23-22/h1-16,25H/b24-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.85 kcal/mol

Physical Properties
Molecular Weight: 323.399 g/mol	logS: -5.51848	SlogP: 5.729	Reactive groups: 0

Topological Properties
Globularity: 0.0365873	Sterimol/B1: 2.23175	Sterimol/B2: 3.12158	Sterimol/B3: 4.28615
Sterimol/B4: 6.51048	Sterimol/L: 20.1805

Surface and Volume Properties
Accessible surface: 608.923	Positive charged surface: 365.05	Negative charged surface: 238.744	Volume: 329
Hydrophobic surface: 550.918	Hydrophilic surface: 58.005

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.