MMsINC Database Search


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MMsINC code: MMs00249945

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(NCC(c1ccccc1)c1ccccc1)c1c2nccnc2ccc1

InChI:

InChI=1/C23H19N3O/c27-23(19-12-7-13-21-22(19)25-15-14-24-21)26-16-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-15,20H,16H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.843 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -4.30204	SlogP: 4.1917	Reactive groups: 0

Topological Properties
Globularity: 0.109032	Sterimol/B1: 2.60054	Sterimol/B2: 3.81533	Sterimol/B3: 5.01489
Sterimol/B4: 8.27974	Sterimol/L: 16.9794

Surface and Volume Properties
Accessible surface: 626.995	Positive charged surface: 390.646	Negative charged surface: 236.349	Volume: 351.375
Hydrophobic surface: 559.615	Hydrophilic surface: 67.38

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.