MMsINC Database Search


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

MMsINC code: MMs01179984

Type: Neutral
Formula: C₂₂H₁₉N₅O

SMILES:

O=C(N(Cc1cccnc1)Cc1nc([nH]c1)-c1ccccc1)c1ncccc1

InChI:

InChI=1/C22H19N5O/c28-22(20-10-4-5-12-24-20)27(15-17-7-6-11-23-13-17)16-19-14-25-21(26-19)18-8-2-1-3-9-18/h1-14H,15-16H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.358 kcal/mol

Physical Properties
Molecular Weight: 369.428 g/mol	logS: -4.04026	SlogP: 4.2421	Reactive groups: 0

Topological Properties
Globularity: 0.0648153	Sterimol/B1: 3.18983	Sterimol/B2: 3.73343	Sterimol/B3: 4.9538
Sterimol/B4: 8.38574	Sterimol/L: 16.1758

Surface and Volume Properties
Accessible surface: 627.567	Positive charged surface: 397.508	Negative charged surface: 230.059	Volume: 356.875
Hydrophobic surface: 529.857	Hydrophilic surface: 97.71

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.