MMsINC Database Search


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MMsINC code: MMs02626180

Type: Neutral
Formula: C₂₂H₁₇N₃

SMILES:

n1c(cc(cc1-c1ncccc1)-c1ccc(cc1)C)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.867 kcal/mol

Physical Properties
Molecular Weight: 323.399 g/mol	logS: -5.23872	SlogP: 5.18102	Reactive groups: 0

Topological Properties
Globularity: 0.00278062	Sterimol/B1: 2.10255	Sterimol/B2: 2.51211	Sterimol/B3: 7.20077
Sterimol/B4: 7.20199	Sterimol/L: 15.2697

Surface and Volume Properties
Accessible surface: 605.779	Positive charged surface: 350.84	Negative charged surface: 244.037	Volume: 329.625
Hydrophobic surface: 559.777	Hydrophilic surface: 46.002

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.