MMsINC Database Search


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

MMsINC code: MMs00564505

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O=C1N(C2Nc3c(N(C2C1C(=O)C)CC)cccc3)c1ncccc1

InChI:

InChI=1/C19H20N4O2/c1-3-22-14-9-5-4-8-13(14)21-18-17(22)16(12(2)24)19(25)23(18)15-10-6-7-11-20-15/h4-11,16-18,21H,3H2,1-2H3/t16-,17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.363 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -2.65312	SlogP: 2.2801	Reactive groups: 0

Topological Properties
Globularity: 0.169246	Sterimol/B1: 2.46784	Sterimol/B2: 3.47061	Sterimol/B3: 6.06439
Sterimol/B4: 7.98343	Sterimol/L: 14.4938

Surface and Volume Properties
Accessible surface: 551.031	Positive charged surface: 342.816	Negative charged surface: 208.215	Volume: 317.875
Hydrophobic surface: 448.453	Hydrophilic surface: 102.578

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00564506
CHEMBLOCK-ZINC04624588