MMsINC Database Search


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

MMsINC code: MMs00269014

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

o1nc(nc1CCC(=O)Nc1ccc(NC(=O)C)cc1)-c1ccc(cc1)C

InChI:

InChI=1/C20H20N4O3/c1-13-3-5-15(6-4-13)20-23-19(27-24-20)12-11-18(26)22-17-9-7-16(8-10-17)21-14(2)25/h3-10H,11-12H2,1-2H3,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9369 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -5.78048	SlogP: 3.57469	Reactive groups: 0

Topological Properties
Globularity: 0.0208991	Sterimol/B1: 2.97332	Sterimol/B2: 2.97697	Sterimol/B3: 4.14702
Sterimol/B4: 4.964	Sterimol/L: 23.893

Surface and Volume Properties
Accessible surface: 675.485	Positive charged surface: 406.241	Negative charged surface: 269.244	Volume: 346.375
Hydrophobic surface: 532.013	Hydrophilic surface: 143.472

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.