MMsINC Database Search


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

MMsINC code: MMs00213595

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O=C(NC)Cc1nc2c(n1CC(=O)Nc1ccccc1CC)cccc2

InChI:

InChI=1/C20H22N4O2/c1-3-14-8-4-5-9-15(14)23-20(26)13-24-17-11-7-6-10-16(17)22-18(24)12-19(25)21-2/h4-11H,3,12-13H2,1-2H3,(H,21,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4953 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -4.41013	SlogP: 2.79224	Reactive groups: 0

Topological Properties
Globularity: 0.200049	Sterimol/B1: 2.51111	Sterimol/B2: 3.79882	Sterimol/B3: 7.30124
Sterimol/B4: 8.3892	Sterimol/L: 15.0154

Surface and Volume Properties
Accessible surface: 616.469	Positive charged surface: 418.223	Negative charged surface: 198.246	Volume: 347.375
Hydrophobic surface: 519.086	Hydrophilic surface: 97.383

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.