MMsINC Database Search


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

MMsINC code: MMs00303940

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O=C1N(C(=O)C2N3N(CCC3)C(C12)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H19N3O2/c24-19-16-17(14-8-3-1-4-9-14)21-12-7-13-22(21)18(16)20(25)23(19)15-10-5-2-6-11-15/h1-6,8-11,16-18H,7,12-13H2/t16-,17+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.406 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -3.47478	SlogP: 2.3177	Reactive groups: 0

Topological Properties
Globularity: 0.17816	Sterimol/B1: 2.49013	Sterimol/B2: 3.71919	Sterimol/B3: 4.23185
Sterimol/B4: 9.09291	Sterimol/L: 14.173

Surface and Volume Properties
Accessible surface: 545.197	Positive charged surface: 346.131	Negative charged surface: 199.066	Volume: 317.375
Hydrophobic surface: 485.024	Hydrophilic surface: 60.173

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.