MMsINC Database Search


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MMsINC code: MMs02854181

Type: Neutral
Formula: C₂₂H₁₇N₃

SMILES:

n1c(nc(nc1-c1ccccc1)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C22H17N3/c1-16-12-14-19(15-13-16)22-24-20(17-8-4-2-5-9-17)23-21(25-22)18-10-6-3-7-11-18/h2-15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6274 kcal/mol

Physical Properties
Molecular Weight: 323.399 g/mol	logS: -8.9811	SlogP: 5.18102	Reactive groups: 0

Topological Properties
Globularity: 0.0028782	Sterimol/B1: 2.10341	Sterimol/B2: 2.51215	Sterimol/B3: 7.25854
Sterimol/B4: 7.25927	Sterimol/L: 15.1078

Surface and Volume Properties
Accessible surface: 601.245	Positive charged surface: 297.961	Negative charged surface: 287.07	Volume: 329.75
Hydrophobic surface: 563.089	Hydrophilic surface: 38.156

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: 1

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Ions/Tautomers related molecules: no related molecules available.