MMsINC Database Search


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

MMsINC code: MMs03451660

Type: Neutral
Formula: C₂₁H₁₉N₅O₂

SMILES:

O(Cc1c2NC(=O)c3cccnc3N(c2ncc1)C1CC1)c1ccc(N)cc1

InChI:

InChI=1/C21H19N5O2/c22-14-3-7-16(8-4-14)28-12-13-9-11-24-20-18(13)25-21(27)17-2-1-10-23-19(17)26(20)15-5-6-15/h1-4,7-11,15H,5-6,12,22H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.691 kcal/mol

Physical Properties
Molecular Weight: 373.416 g/mol	logS: -3.65842	SlogP: 3.7704	Reactive groups: 0

Topological Properties
Globularity: 0.0595423	Sterimol/B1: 2.26387	Sterimol/B2: 2.39428	Sterimol/B3: 5.61559
Sterimol/B4: 8.22654	Sterimol/L: 17.4184

Surface and Volume Properties
Accessible surface: 624.648	Positive charged surface: 410.305	Negative charged surface: 214.343	Volume: 350.5
Hydrophobic surface: 452.925	Hydrophilic surface: 171.723

Pharmacophoric Properties
Hydrogen bond donors: 2	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.