MMsINC Database Search


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

MMsINC code: MMs00862522

Type: Neutral
Formula: C₂₃H₁₇N₃O₂

SMILES:

O=C(N)c1ccccc1NC(=O)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C23H17N3O2/c24-22(27)17-11-5-7-13-20(17)26-23(28)18-14-21(15-8-2-1-3-9-15)25-19-12-6-4-10-16(18)19/h1-14H,(H2,24,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.2 kcal/mol

Physical Properties
Molecular Weight: 367.408 g/mol	logS: -6.59071	SlogP: 4.253	Reactive groups: 0

Topological Properties
Globularity: 0.0324728	Sterimol/B1: 2.4164	Sterimol/B2: 2.70101	Sterimol/B3: 3.69648
Sterimol/B4: 10.868	Sterimol/L: 16.3841

Surface and Volume Properties
Accessible surface: 619.339	Positive charged surface: 332.777	Negative charged surface: 275.748	Volume: 350.625
Hydrophobic surface: 490.092	Hydrophilic surface: 129.247

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.