MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00375661

Type: Neutral
Formula: C₂₄H₁₉N₃O₂

SMILES:

O=C(N\C(=C\c1c2c([nH]c1)cccc2)\C(=O)Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C24H19N3O2/c28-23(17-9-3-1-4-10-17)27-22(24(29)26-19-11-5-2-6-12-19)15-18-16-25-21-14-8-7-13-20(18)21/h1-16,25H,(H,26,29)(H,27,28)/b22-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.285 kcal/mol

Physical Properties
Molecular Weight: 381.435 g/mol	logS: -6.15661	SlogP: 4.5775	Reactive groups: 0

Topological Properties
Globularity: 0.0502159	Sterimol/B1: 2.25218	Sterimol/B2: 3.31682	Sterimol/B3: 3.51515
Sterimol/B4: 12.8074	Sterimol/L: 16.2404

Surface and Volume Properties
Accessible surface: 658.461	Positive charged surface: 338.37	Negative charged surface: 314.472	Volume: 370.5
Hydrophobic surface: 563.707	Hydrophilic surface: 94.754

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.