MMsINC Database Search


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MMsINC code: MMs00701423

Type: Neutral
Formula: C₂₃H₁₉N₃

SMILES:

n1c(cc(nc1NCc1ccccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H19N3/c1-4-10-18(11-5-1)17-24-23-25-21(19-12-6-2-7-13-19)16-22(26-23)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)=55.0912 kcal/mol

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

Topological Properties
Globularity: 0.038308	Sterimol/B1: 3.6172	Sterimol/B2: 3.61789	Sterimol/B3: 6.17211
Sterimol/B4: 8.74793	Sterimol/L: 16.6833

Surface and Volume Properties
Accessible surface: 632.49	Positive charged surface: 342.97	Negative charged surface: 278.988	Volume: 348.125
Hydrophobic surface: 576.089	Hydrophilic surface: 56.401

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.