MMsINC Database Search


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

MMsINC code: MMs00686662

Type: Neutral
Formula: C₂₂H₁₇N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccncc1

InChI:

InChI=1/C22H17N3O2/c1-27-17-6-4-5-15(13-17)21-14-19(18-7-2-3-8-20(18)25-21)22(26)24-16-9-11-23-12-10-16/h2-14H,1H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.72 kcal/mol

Physical Properties
Molecular Weight: 355.397 g/mol	logS: -5.13083	SlogP: 4.5577	Reactive groups: 0

Topological Properties
Globularity: 0.0134977	Sterimol/B1: 2.70447	Sterimol/B2: 2.88257	Sterimol/B3: 4.56188
Sterimol/B4: 8.57145	Sterimol/L: 18.1865

Surface and Volume Properties
Accessible surface: 622.473	Positive charged surface: 392.159	Negative charged surface: 218.652	Volume: 340.875
Hydrophobic surface: 549.593	Hydrophilic surface: 72.88

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.