MMsINC Database Search


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MMsINC code: MMs00273308

Type: Neutral
Formula: C₂₃H₁₉N₃

SMILES:

n1c(cc(nc1-c1ccccc1)NCc1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H19N3/c1-4-10-18(11-5-1)17-24-22-16-21(19-12-6-2-7-13-19)25-23(26-22)20-14-8-3-9-15-20/h1-16H,17H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.732 kcal/mol

Physical Properties
Molecular Weight: 337.426 g/mol	logS: -7.2442	SlogP: 5.6891	Reactive groups: 0

Topological Properties
Globularity: 0.0377854	Sterimol/B1: 3.6172	Sterimol/B2: 3.6179	Sterimol/B3: 6.46357
Sterimol/B4: 8.23146	Sterimol/L: 16.6364

Surface and Volume Properties
Accessible surface: 634.089	Positive charged surface: 343.912	Negative charged surface: 279.645	Volume: 347
Hydrophobic surface: 575.797	Hydrophilic surface: 58.292

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.