MMsINC Database Search


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

MMsINC code: MMs03271994

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O=C1N(NC(C)=C1\C=N\c1cc2[nH]c(nc2cc1)C)c1ccc(cc1C)C

InChI:

InChI=1/C21H21N5O/c1-12-5-8-20(13(2)9-12)26-21(27)17(14(3)25-26)11-22-16-6-7-18-19(10-16)24-15(4)23-18/h5-11,25H,1-4H3,(H,23,24)/b22-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.426 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -4.91299	SlogP: 4.01586	Reactive groups: 0

Topological Properties
Globularity: 0.0493185	Sterimol/B1: 2.40657	Sterimol/B2: 3.79686	Sterimol/B3: 4.07855
Sterimol/B4: 8.24145	Sterimol/L: 20.5909

Surface and Volume Properties
Accessible surface: 662.048	Positive charged surface: 409.56	Negative charged surface: 252.488	Volume: 355
Hydrophobic surface: 551.586	Hydrophilic surface: 110.462

Pharmacophoric Properties
Hydrogen bond donors: 3	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.