MMsINC Database Search


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

MMsINC code: MMs01602690

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C(Nc1cc(C)c(cc1)C)c1c2nc3c(nc2ccc1)cccc3

InChI:

InChI=1/C21H17N3O/c1-13-10-11-15(12-14(13)2)22-21(25)16-6-5-9-19-20(16)24-18-8-4-3-7-17(18)23-19/h3-12H,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.903 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -5.41739	SlogP: 4.65214	Reactive groups: 0

Topological Properties
Globularity: 0.0220419	Sterimol/B1: 2.61387	Sterimol/B2: 3.64393	Sterimol/B3: 4.71878
Sterimol/B4: 7.17286	Sterimol/L: 17.0499

Surface and Volume Properties
Accessible surface: 591.492	Positive charged surface: 341.81	Negative charged surface: 249.682	Volume: 320.875
Hydrophobic surface: 509.986	Hydrophilic surface: 81.506

Pharmacophoric Properties
Hydrogen bond donors: 1	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.