MMsINC Database Search


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

MMsINC code: MMs02746951

Type: Neutral
Formula: C₂₃H₁₇N₃O₂

SMILES:

O=C(Nc1c2c(ccc1)cccc2)c1ccccc1NC(=O)c1cccnc1

InChI:

InChI=1/C23H17N3O2/c27-22(17-9-6-14-24-15-17)25-21-12-4-3-11-19(21)23(28)26-20-13-5-8-16-7-1-2-10-18(16)20/h1-15H,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.938 kcal/mol

Physical Properties
Molecular Weight: 367.408 g/mol	logS: -5.9446	SlogP: 4.7394	Reactive groups: 0

Topological Properties
Globularity: 0.0173539	Sterimol/B1: 2.25326	Sterimol/B2: 3.44104	Sterimol/B3: 5.3307
Sterimol/B4: 7.16348	Sterimol/L: 17.7131

Surface and Volume Properties
Accessible surface: 610.939	Positive charged surface: 348.747	Negative charged surface: 251.835	Volume: 349.875
Hydrophobic surface: 542.437	Hydrophilic surface: 68.502

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.