MMsINC Database Search


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MMsINC code: MMs00907401

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O(C)c1ccccc1CNC(=O)c1cc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C23H19N3O2/c1-28-22-11-5-2-7-17(22)15-25-23(27)19-13-21(16-8-6-12-24-14-16)26-20-10-4-3-9-18(19)20/h2-14H,15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.368 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -5.07487	SlogP: 4.5018	Reactive groups: 0

Topological Properties
Globularity: 0.106724	Sterimol/B1: 2.42661	Sterimol/B2: 6.87955	Sterimol/B3: 7.20879
Sterimol/B4: 7.29257	Sterimol/L: 15.378

Surface and Volume Properties
Accessible surface: 661.247	Positive charged surface: 419.768	Negative charged surface: 228.943	Volume: 358.875
Hydrophobic surface: 585.593	Hydrophilic surface: 75.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.