MMsINC Database Search


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

MMsINC code: MMs00909453

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O(C)c1ccccc1-c1c2n(nc1C)C(NCc1ncccc1)=CC(=N2)C

InChI:

InChI=1/C21H21N5O/c1-14-12-19(23-13-16-8-6-7-11-22-16)26-21(24-14)20(15(2)25-26)17-9-4-5-10-18(17)27-3/h4-12,23H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.506 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -4.48513	SlogP: 4.22272	Reactive groups: 0

Topological Properties
Globularity: 0.106781	Sterimol/B1: 1.969	Sterimol/B2: 4.54394	Sterimol/B3: 5.16879
Sterimol/B4: 9.41355	Sterimol/L: 18.2838

Surface and Volume Properties
Accessible surface: 660.479	Positive charged surface: 450.556	Negative charged surface: 209.923	Volume: 357.375
Hydrophobic surface: 601.396	Hydrophilic surface: 59.083

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.